(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C128H125ClF13N25O21S5 — CID 159761551

IUPAC(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(C2CC2)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F2N5O4S.2C26H27F2N5O4S.C25H22F5N5O5S.C24H22ClF2N5O4S/c1-33(23-8-6-19(7-9-23)18-4-5-18)26(35)24(15-17-13-21(28)16-22(29)14-17)31-27(36)32-39(37,38)34-12-10-20-3-2-11-30-25(20)34;2*1-3-17-6-8-22(9-7-17)32(2)25(34)23(15-18-13-20(27)16-21(28)14-18)30-26(35)31-38(36,37)33-12-10-19-5-4-11-29-24(19)33;1-34(19-4-6-20(7-5-19)40-25(28,29)30)23(36)21(13-15-11-17(26)14-18(27)12-15)32-24(37)33-41(38,39)35-10-8-16-3-2-9-31-22(16)35;1-31(20-6-4-17(25)5-7-20)23(33)21(13-15-11-18(26)14-19(27)12-15)29-24(34)30-37(35,36)32-10-8-16-3-2-9-28-22(16)32/h2-3,6-9,11,13-14,16,18,24H,4-5,10,12,15H2,1H3,(H2,31,32,36);2*4-9,11,13-14,16,23H,3,10,12,15H2,1-2H3,(H2,30,31,35);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,32,33,37);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t24-;2*23-;2*21-/m00000/s1
InChIKeyNEYLUZLSZDNRHX-IYSYWVLGSA-N
MW2792.32 g/mol
LogP16.26
Rot. Bonds39

About (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide

(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 159761551) has the molecular formula C128H125ClF13N25O21S5 and a molecular weight of 2792.32 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID159761551
Molecular FormulaC128H125ClF13N25O21S5
Molecular Weight2792.32 g/mol
Exact Mass2789.76
IUPAC Name(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(C2CC2)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F2N5O4S.2C26H27F2N5O4S.C25H22F5N5O5S.C24H22ClF2N5O4S/c1-33(23-8-6-19(7-9-23)18-4-5-18)26(35)24(15-17-13-21(28)16-22(29)14-17)31-27(36)32-39(37,38)34-12-10-20-3-2-11-30-25(20)34;2*1-3-17-6-8-22(9-7-17)32(2)25(34)23(15-18-13-20(27)16-21(28)14-18)30-26(35)31-38(36,37)33-12-10-19-5-4-11-29-24(19)33;1-34(19-4-6-20(7-5-19)40-25(28,29)30)23(36)21(13-15-11-17(26)14-18(27)12-15)32-24(37)33-41(38,39)35-10-8-16-3-2-9-31-22(16)35;1-31(20-6-4-17(25)5-7-20)23(33)21(13-15-11-18(26)14-19(27)12-15)29-24(34)30-37(35,36)32-10-8-16-3-2-9-28-22(16)32/h2-3,6-9,11,13-14,16,18,24H,4-5,10,12,15H2,1H3,(H2,31,32,36);2*4-9,11,13-14,16,23H,3,10,12,15H2,1-2H3,(H2,30,31,35);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,32,33,37);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t24-;2*23-;2*21-/m00000/s1
InChIKeyNEYLUZLSZDNRHX-IYSYWVLGSA-N
XLogP16.26
TPSA567.78 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002792.32
LogP ≤ 516.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 159761551) is (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide is CCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(C2CC2)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)cc1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is NEYLUZLSZDNRHX-IYSYWVLGSA-N. The full InChI is InChI=1S/C27H27F2N5O4S.2C26H27F2N5O4S.C25H22F5N5O5S.C24H22ClF2N5O4S/c1-33(23-8-6-19(7-9-23)18-4-5-18)26(35)24(15-17-13-21(28)16-22(29)14-17)31-27(36)32-39(37,38)34-12-10-20-3-2-11-30-25(20)34;2*1-3-17-6-8-22(9-7-17)32(2)25(34)23(15-18-13-20(27)16-21(28)14-18)30-26(35)31-38(36,37)33-12-10-19-5-4-11-29-24(19)33;1-34(19-4-6-20(7-5-19)40-25(28,29)30)23(36)21(13-15-11-17(26)14-18(27)12-15)32-24(37)33-41(38,39)35-10-8-16-3-2-9-31-22(16)35;1-31(20-6-4-17(25)5-7-20)23(33)21(13-15-11-18(26)14-19(27)12-15)29-24(34)30-37(35,36)32-10-8-16-3-2-9-28-22(16)32/h2-3,6-9,11,13-14,16,18,24H,4-5,10,12,15H2,1H3,(H2,31,32,36);2*4-9,11,13-14,16,23H,3,10,12,15H2,1-2H3,(H2,30,31,35);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,32,33,37);2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t24-;2*23-;2*21-/m00000/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 2792.32 g/mol, XLogP of 16.26, 39 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(4-cyclopropylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;bis((2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-ethylphenyl)-N-methylpropanamide);(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 159761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).