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

C22H20ClFN6O3S — CID 46234297

IUPAC2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncccc4F)c(C(=O)O)s3)C[C@@H]2C)c(C#N)c1Cl
InChIInChI=1S/C22H20ClFN6O3S/c1-10-9-30(7-5-14(10)28-20(31)16-12(8-25)15(23)11(2)27-16)22-29-18(19(34-22)21(32)33)17-13(24)4-3-6-26-17/h3-4,6,10,14,27H,5,7,9H2,1-2H3,(H,28,31)(H,32,33)/t10-,14+/m0/s1
InChIKeyXTTFRQLROSHTKD-IINYFYTJSA-N
MW502.96 g/mol
LogP3.85
Rot. Bonds5

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

2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46234297) has the molecular formula C22H20ClFN6O3S and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID46234297
Molecular FormulaC22H20ClFN6O3S
Molecular Weight502.96 g/mol
Exact Mass502.10
IUPAC Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncccc4F)c(C(=O)O)s3)C[C@@H]2C)c(C#N)c1Cl
InChIInChI=1S/C22H20ClFN6O3S/c1-10-9-30(7-5-14(10)28-20(31)16-12(8-25)15(23)11(2)27-16)22-29-18(19(34-22)21(32)33)17-13(24)4-3-6-26-17/h3-4,6,10,14,27H,5,7,9H2,1-2H3,(H,28,31)(H,32,33)/t10-,14+/m0/s1
InChIKeyXTTFRQLROSHTKD-IINYFYTJSA-N
XLogP3.85
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 46234297) is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncccc4F)c(C(=O)O)s3)C[C@@H]2C)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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XTTFRQLROSHTKD-IINYFYTJSA-N. The full InChI is InChI=1S/C22H20ClFN6O3S/c1-10-9-30(7-5-14(10)28-20(31)16-12(8-25)15(23)11(2)27-16)22-29-18(19(34-22)21(32)33)17-13(24)4-3-6-26-17/h3-4,6,10,14,27H,5,7,9H2,1-2H3,(H,28,31)(H,32,33)/t10-,14+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 502.96 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46234297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).