(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

C24H22ClF2N5O4S — CID 122648452

IUPAC(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF2N5O4S/c1-31(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/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t21-/m0/s1
InChIKeyVWAPCAUZEPIDOF-NRFANRHFSA-N
MW549.99 g/mol
LogP3.19
Rot. Bonds7

About (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648452) has the molecular formula C24H22ClF2N5O4S and a molecular weight of 549.99 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.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648452
Molecular FormulaC24H22ClF2N5O4S
Molecular Weight549.99 g/mol
Exact Mass549.10
IUPAC Name(2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF2N5O4S/c1-31(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/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t21-/m0/s1
InChIKeyVWAPCAUZEPIDOF-NRFANRHFSA-N
XLogP3.19
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648452) is (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.
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?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc(Cl)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?
The InChIKey is VWAPCAUZEPIDOF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4S/c1-31(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/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,29,30,34)/t21-/m0/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-chlorophenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 549.99 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 122648452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).