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

C19H17Cl2FN6O3S — CID 25223124

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccncn4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C19H17Cl2FN6O3S/c1-8-12(20)13(21)15(25-8)17(29)26-10-3-5-28(6-9(10)22)19-27-14(16(32-19)18(30)31)11-2-4-23-7-24-11/h2,4,7,9-10,25H,3,5-6H2,1H3,(H,26,29)(H,30,31)/t9-,10+/m0/s1
InChIKeyHXWSVYPVMFQQCI-VHSXEESVSA-N
MW499.36 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 25223124) has the molecular formula C19H17Cl2FN6O3S and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID25223124
Molecular FormulaC19H17Cl2FN6O3S
Molecular Weight499.36 g/mol
Exact Mass498.04
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccncn4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C19H17Cl2FN6O3S/c1-8-12(20)13(21)15(25-8)17(29)26-10-3-5-28(6-9(10)22)19-27-14(16(32-19)18(30)31)11-2-4-23-7-24-11/h2,4,7,9-10,25H,3,5-6H2,1H3,(H,26,29)(H,30,31)/t9-,10+/m0/s1
InChIKeyHXWSVYPVMFQQCI-VHSXEESVSA-N
XLogP3.59
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-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-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (CID 25223124) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccncn4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HXWSVYPVMFQQCI-VHSXEESVSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O3S/c1-8-12(20)13(21)15(25-8)17(29)26-10-3-5-28(6-9(10)22)19-27-14(16(32-19)18(30)31)11-2-4-23-7-24-11/h2,4,7,9-10,25H,3,5-6H2,1H3,(H,26,29)(H,30,31)/t9-,10+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 499.36 g/mol, XLogP of 3.59, 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-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).