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

C18H16Cl2FN5O4S — CID 68629555

IUPAC2-[(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
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccno4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C18H16Cl2FN5O4S/c1-7-11(19)12(20)14(23-7)16(27)24-9-3-5-26(6-8(9)21)18-25-13(10-2-4-22-30-10)15(31-18)17(28)29/h2,4,8-9,23H,3,5-6H2,1H3,(H,24,27)(H,28,29)/t8-,9+/m0/s1
InChIKeySQIQUUGDQGJCMO-DTWKUNHWSA-N
MW488.33 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 68629555) has the molecular formula C18H16Cl2FN5O4S and a molecular weight of 488.33 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-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID68629555
Molecular FormulaC18H16Cl2FN5O4S
Molecular Weight488.33 g/mol
Exact Mass487.03
IUPAC Name2-[(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
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccno4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C18H16Cl2FN5O4S/c1-7-11(19)12(20)14(23-7)16(27)24-9-3-5-26(6-8(9)21)18-25-13(10-2-4-22-30-10)15(31-18)17(28)29/h2,4,8-9,23H,3,5-6H2,1H3,(H,24,27)(H,28,29)/t8-,9+/m0/s1
InChIKeySQIQUUGDQGJCMO-DTWKUNHWSA-N
XLogP3.79
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.79
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-(1,2-oxazol-5-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-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid (CID 68629555) is 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.
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-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ccno4)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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SQIQUUGDQGJCMO-DTWKUNHWSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O4S/c1-7-11(19)12(20)14(23-7)16(27)24-9-3-5-26(6-8(9)21)18-25-13(10-2-4-22-30-10)15(31-18)17(28)29/h2,4,8-9,23H,3,5-6H2,1H3,(H,24,27)(H,28,29)/t8-,9+/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-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 488.33 g/mol, XLogP of 3.79, 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-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68629555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).