5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

C29H32FN5O4S — CID 162055066

IUPAC5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H32FN5O4S/c1-17-19(15-25(36)23-12-7-20(14-24(23)30)18-5-6-18)4-3-13-35(17)26-16-32-27(28(31)37)29(34-26)33-21-8-10-22(11-9-21)40(2,38)39/h7-12,14,16-19H,3-6,13,15H2,1-2H3,(H2,31,37)(H,33,34)/t17-,19+/m1/s1
InChIKeyYZBJMEFBVSLBAQ-MJGOQNOKSA-N
MW565.67 g/mol
LogP4.62
Rot. Bonds9

About 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 162055066) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
PubChem CID162055066
Molecular FormulaC29H32FN5O4S
Molecular Weight565.67 g/mol
Exact Mass565.22
IUPAC Name5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H32FN5O4S/c1-17-19(15-25(36)23-12-7-20(14-24(23)30)18-5-6-18)4-3-13-35(17)26-16-32-27(28(31)37)29(34-26)33-21-8-10-22(11-9-21)40(2,38)39/h7-12,14,16-19H,3-6,13,15H2,1-2H3,(H2,31,37)(H,33,34)/t17-,19+/m1/s1
InChIKeyYZBJMEFBVSLBAQ-MJGOQNOKSA-N
XLogP4.62
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5-Butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone
CID 11606455
3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-6H-imidazo[4,5-c]pyridin-1-yl]benzamide
CID 18753747
3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
CID 18753958
1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808112
(S)-1'-(5-acetylpyridin-2-yl)-3-(2,5-difluoro-4-(methylsulfonyl)phenylamino)-1,4'-bipiperidin-2-one
CID 67470532
1-[(4S)-1-(5-acetyl-2-pyridinyl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 67470536
1-[1-(5-Acetyl-2-pyridinyl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 67470538
(5-Butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone
CID 69161793
3-(2,5-Difluoro-4-methylsulfonylanilino)-1-[1-[5-(4-methylphenyl)pyrazin-2-yl]-2-oxopiperidin-4-yl]piperidin-2-one
CID 89622131
5-[(2S,5R)-5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 124109787
5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
CID 124109959
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 124109964

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 162055066) is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The InChIKey is YZBJMEFBVSLBAQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-17-19(15-25(36)23-12-7-20(14-24(23)30)18-5-6-18)4-3-13-35(17)26-16-32-27(28(31)37)29(34-26)33-21-8-10-22(11-9-21)40(2,38)39/h7-12,14,16-19H,3-6,13,15H2,1-2H3,(H2,31,37)(H,33,34)/t17-,19+/m1/s1.
What are the key properties of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 162055066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).