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

C25H26Cl2FN5O4S — CID 123987643

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(=O)NC(C)(C)c4ccccc4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2FN5O4S/c1-12-16(26)17(27)18(29-12)21(34)30-15-9-10-33(11-14(15)28)24-31-19(20(38-24)23(36)37)22(35)32-25(2,3)13-7-5-4-6-8-13/h4-8,14-15,29H,9-11H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)/t14-,15+/m0/s1
InChIKeyDRWPRCVBLLZFRV-LSDHHAIUSA-N
MW582.49 g/mol
LogP4.80
Rot. Bonds7

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 123987643) has the molecular formula C25H26Cl2FN5O4S and a molecular weight of 582.49 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-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID123987643
Molecular FormulaC25H26Cl2FN5O4S
Molecular Weight582.49 g/mol
Exact Mass581.11
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(=O)NC(C)(C)c4ccccc4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2FN5O4S/c1-12-16(26)17(27)18(29-12)21(34)30-15-9-10-33(11-14(15)28)24-31-19(20(38-24)23(36)37)22(35)32-25(2,3)13-7-5-4-6-8-13/h4-8,14-15,29H,9-11H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)/t14-,15+/m0/s1
InChIKeyDRWPRCVBLLZFRV-LSDHHAIUSA-N
XLogP4.80
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 123987643) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(=O)NC(C)(C)c4ccccc4)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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DRWPRCVBLLZFRV-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O4S/c1-12-16(26)17(27)18(29-12)21(34)30-15-9-10-33(11-14(15)28)24-31-19(20(38-24)23(36)37)22(35)32-25(2,3)13-7-5-4-6-8-13/h4-8,14-15,29H,9-11H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)/t14-,15+/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-(2-phenylpropan-2-ylcarbamoyl)-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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 582.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123987643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).