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

C16H17Cl2FN4O3S — CID 11996424

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)sc1C(=O)O
InChIInChI=1S/C16H17Cl2FN4O3S/c1-6-10(17)11(18)12(20-6)14(24)22-9-3-4-23(5-8(9)19)16-21-7(2)13(27-16)15(25)26/h8-9,20H,3-5H2,1-2H3,(H,22,24)(H,25,26)/t8-,9+/m0/s1
InChIKeyZMNDHMPTUZNZRB-DTWKUNHWSA-N
MW435.31 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-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-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 11996424) has the molecular formula C16H17Cl2FN4O3S and a molecular weight of 435.31 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-methyl-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-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID11996424
Molecular FormulaC16H17Cl2FN4O3S
Molecular Weight435.31 g/mol
Exact Mass434.04
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)sc1C(=O)O
InChIInChI=1S/C16H17Cl2FN4O3S/c1-6-10(17)11(18)12(20-6)14(24)22-9-3-4-23(5-8(9)19)16-21-7(2)13(27-16)15(25)26/h8-9,20H,3-5H2,1-2H3,(H,22,24)(H,25,26)/t8-,9+/m0/s1
InChIKeyZMNDHMPTUZNZRB-DTWKUNHWSA-N
XLogP3.44
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methyl-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-methyl-1,3-thiazole-5-carboxylic acid (CID 11996424) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-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-methyl-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-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)sc1C(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZMNDHMPTUZNZRB-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H17Cl2FN4O3S/c1-6-10(17)11(18)12(20-6)14(24)22-9-3-4-23(5-8(9)19)16-21-7(2)13(27-16)15(25)26/h8-9,20H,3-5H2,1-2H3,(H,22,24)(H,25,26)/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-methyl-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-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 435.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11996424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).