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

C26H24F2N6O4S — CID 122648196

IUPAC(2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCc1cc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)ccc1C#N
InChIInChI=1S/C26H24F2N6O4S/c1-16-10-22(6-5-19(16)15-29)33(2)25(35)23(13-17-11-20(27)14-21(28)12-17)31-26(36)32-39(37,38)34-9-7-18-4-3-8-30-24(18)34/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3,(H2,31,32,36)/t23-/m0/s1
InChIKeyAQFGUWPGPYUVIS-QHCPKHFHSA-N
MW554.58 g/mol
LogP2.72
Rot. Bonds7

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

(2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648196) has the molecular formula C26H24F2N6O4S and a molecular weight of 554.58 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648196
Molecular FormulaC26H24F2N6O4S
Molecular Weight554.58 g/mol
Exact Mass554.15
IUPAC Name(2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCc1cc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)ccc1C#N
InChIInChI=1S/C26H24F2N6O4S/c1-16-10-22(6-5-19(16)15-29)33(2)25(35)23(13-17-11-20(27)14-21(28)12-17)31-26(36)32-39(37,38)34-9-7-18-4-3-8-30-24(18)34/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3,(H2,31,32,36)/t23-/m0/s1
InChIKeyAQFGUWPGPYUVIS-QHCPKHFHSA-N
XLogP2.72
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648196) is (2S)-N-(4-cyano-3-methylphenyl)-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-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is Cc1cc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)ccc1C#N.
What is the InChIKey of (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The InChIKey is AQFGUWPGPYUVIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F2N6O4S/c1-16-10-22(6-5-19(16)15-29)33(2)25(35)23(13-17-11-20(27)14-21(28)12-17)31-26(36)32-39(37,38)34-9-7-18-4-3-8-30-24(18)34/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3,(H2,31,32,36)/t23-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
(2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 554.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-methylphenyl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).