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

C20H21Cl2FN6O3S2 — CID 25223719

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N(C)C)n4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(24-8)17(30)25-10-4-5-29(6-9(10)23)20-27-14(16(34-20)18(31)32)11-7-33-19(26-11)28(2)3/h7,9-10,24H,4-6H2,1-3H3,(H,25,30)(H,31,32)/t9-,10+/m0/s1
InChIKeyPPFMFFJQRSQJAI-VHSXEESVSA-N
MW547.47 g/mol
LogP4.32
Rot. Bonds6

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223719) has the molecular formula C20H21Cl2FN6O3S2 and a molecular weight of 547.47 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-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25223719
Molecular FormulaC20H21Cl2FN6O3S2
Molecular Weight547.47 g/mol
Exact Mass546.05
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N(C)C)n4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(24-8)17(30)25-10-4-5-29(6-9(10)23)20-27-14(16(34-20)18(31)32)11-7-33-19(26-11)28(2)3/h7,9-10,24H,4-6H2,1-3H3,(H,25,30)(H,31,32)/t9-,10+/m0/s1
InChIKeyPPFMFFJQRSQJAI-VHSXEESVSA-N
XLogP4.32
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid (CID 25223719) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N(C)C)n4)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-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PPFMFFJQRSQJAI-VHSXEESVSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(24-8)17(30)25-10-4-5-29(6-9(10)23)20-27-14(16(34-20)18(31)32)11-7-33-19(26-11)28(2)3/h7,9-10,24H,4-6H2,1-3H3,(H,25,30)(H,31,32)/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-[2-(dimethylamino)-1,3-thiazol-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-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 547.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).