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

C21H21ClFN5O3S — CID 46233959

IUPAC2-[(3S,4R)-4-[(4-chloro-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)cc1Cl
InChIInChI=1S/C21H21ClFN5O3S/c1-10-9-28(7-5-14(10)26-19(29)15-8-12(22)11(2)25-15)21-27-17(18(32-21)20(30)31)16-13(23)4-3-6-24-16/h3-4,6,8,10,14,25H,5,7,9H2,1-2H3,(H,26,29)(H,30,31)/t10-,14+/m0/s1
InChIKeyRNZVLQZAZMTWSU-IINYFYTJSA-N
MW477.95 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3S,4R)-4-[(4-chloro-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-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46233959) has the molecular formula C21H21ClFN5O3S and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-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-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID46233959
Molecular FormulaC21H21ClFN5O3S
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC Name2-[(3S,4R)-4-[(4-chloro-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)cc1Cl
InChIInChI=1S/C21H21ClFN5O3S/c1-10-9-28(7-5-14(10)26-19(29)15-8-12(22)11(2)25-15)21-27-17(18(32-21)20(30)31)16-13(23)4-3-6-24-16/h3-4,6,8,10,14,25H,5,7,9H2,1-2H3,(H,26,29)(H,30,31)/t10-,14+/m0/s1
InChIKeyRNZVLQZAZMTWSU-IINYFYTJSA-N
XLogP3.98
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-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-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 46233959) is 2-[(3S,4R)-4-[(4-chloro-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-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-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)cc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-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 RNZVLQZAZMTWSU-IINYFYTJSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S/c1-10-9-28(7-5-14(10)26-19(29)15-8-12(22)11(2)25-15)21-27-17(18(32-21)20(30)31)16-13(23)4-3-6-24-16/h3-4,6,8,10,14,25H,5,7,9H2,1-2H3,(H,26,29)(H,30,31)/t10-,14+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-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-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 477.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-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 46233959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).