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

C20H17ClFN7O3S — CID 59864608

IUPAC2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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]2F)c(C#N)c1Cl
InChIInChI=1S/C20H17ClFN7O3S/c1-9-14(21)10(6-23)15(26-9)18(30)27-12-2-5-29(8-11(12)22)20-28-16(17(33-20)19(31)32)13-7-24-3-4-25-13/h3-4,7,11-12,26H,2,5,8H2,1H3,(H,27,30)(H,31,32)/t11-,12+/m0/s1
InChIKeyWFZTWMOHMUAZGO-NWDGAFQWSA-N
MW489.92 g/mol
LogP2.81
Rot. Bonds5

About 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 59864608) has the molecular formula C20H17ClFN7O3S and a molecular weight of 489.92 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID59864608
Molecular FormulaC20H17ClFN7O3S
Molecular Weight489.92 g/mol
Exact Mass489.08
IUPAC Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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]2F)c(C#N)c1Cl
InChIInChI=1S/C20H17ClFN7O3S/c1-9-14(21)10(6-23)15(26-9)18(30)27-12-2-5-29(8-11(12)22)20-28-16(17(33-20)19(31)32)13-7-24-3-4-25-13/h3-4,7,11-12,26H,2,5,8H2,1H3,(H,27,30)(H,31,32)/t11-,12+/m0/s1
InChIKeyWFZTWMOHMUAZGO-NWDGAFQWSA-N
XLogP2.81
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
[2-[(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629055
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 68638601
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68629555
methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 25222817
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 59864620
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 25223325
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylate
CID 59864671
methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate
CID 87521714
2-[(3S,4R)-4-[(3-chloro-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223813

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-fluoropiperidin-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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (CID 59864608) is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-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]2F)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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WFZTWMOHMUAZGO-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H17ClFN7O3S/c1-9-14(21)10(6-23)15(26-9)18(30)27-12-2-5-29(8-11(12)22)20-28-16(17(33-20)19(31)32)13-7-24-3-4-25-13/h3-4,7,11-12,26H,2,5,8H2,1H3,(H,27,30)(H,31,32)/t11-,12+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 489.92 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).