2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid

C27H24ClN7O4S — CID 59864656

IUPAC2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl
InChIInChI=1S/C27H24ClN7O4S/c1-15-21(28)17(11-29)22(32-15)25(36)33-18-7-10-35(13-20(18)39-14-16-5-3-2-4-6-16)27-34-23(24(40-27)26(37)38)19-12-30-8-9-31-19/h2-6,8-9,12,18,20,32H,7,10,13-14H2,1H3,(H,33,36)(H,37,38)/t18-,20+/m1/s1
InChIKeyXSIBFJLSHCFZGB-QUCCMNQESA-N
MW578.05 g/mol
LogP4.05
Rot. Bonds8

About 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 59864656) has the molecular formula C27H24ClN7O4S and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID59864656
Molecular FormulaC27H24ClN7O4S
Molecular Weight578.05 g/mol
Exact Mass577.13
IUPAC Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl
InChIInChI=1S/C27H24ClN7O4S/c1-15-21(28)17(11-29)22(32-15)25(36)33-18-7-10-35(13-20(18)39-14-16-5-3-2-4-6-16)27-34-23(24(40-27)26(37)38)19-12-30-8-9-31-19/h2-6,8-9,12,18,20,32H,7,10,13-14H2,1H3,(H,33,36)(H,37,38)/t18-,20+/m1/s1
InChIKeyXSIBFJLSHCFZGB-QUCCMNQESA-N
XLogP4.05
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.05
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (CID 59864656) is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XSIBFJLSHCFZGB-QUCCMNQESA-N. The full InChI is InChI=1S/C27H24ClN7O4S/c1-15-21(28)17(11-29)22(32-15)25(36)33-18-7-10-35(13-20(18)39-14-16-5-3-2-4-6-16)27-34-23(24(40-27)26(37)38)19-12-30-8-9-31-19/h2-6,8-9,12,18,20,32H,7,10,13-14H2,1H3,(H,33,36)(H,37,38)/t18-,20+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 578.05 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).