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

C20H21Cl2FN6O4S — CID 25223324

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)sc1C(=O)O
InChIInChI=1S/C20H21Cl2FN6O4S/c1-9-12(21)13(22)14(25-9)18(30)26-11-3-5-28(7-10(11)23)20-27-15(16(34-20)19(31)32)17-24-4-6-29(17)8-33-2/h4,6,10-11,25H,3,5,7-8H2,1-2H3,(H,26,30)(H,31,32)/t10-,11+/m0/s1
InChIKeyREHMTUIHPPUJQB-WDEREUQCSA-N
MW531.40 g/mol
LogP3.60
Rot. Bonds7

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223324) has the molecular formula C20H21Cl2FN6O4S and a molecular weight of 531.40 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-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25223324
Molecular FormulaC20H21Cl2FN6O4S
Molecular Weight531.40 g/mol
Exact Mass530.07
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)sc1C(=O)O
InChIInChI=1S/C20H21Cl2FN6O4S/c1-9-12(21)13(22)14(25-9)18(30)26-11-3-5-28(7-10(11)23)20-27-15(16(34-20)19(31)32)17-24-4-6-29(17)8-33-2/h4,6,10-11,25H,3,5,7-8H2,1-2H3,(H,26,30)(H,31,32)/t10-,11+/m0/s1
InChIKeyREHMTUIHPPUJQB-WDEREUQCSA-N
XLogP3.60
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 53.60
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-[1-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (CID 25223324) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is COCn1ccnc1-c1nc(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-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is REHMTUIHPPUJQB-WDEREUQCSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O4S/c1-9-12(21)13(22)14(25-9)18(30)26-11-3-5-28(7-10(11)23)20-27-15(16(34-20)19(31)32)17-24-4-6-29(17)8-33-2/h4,6,10-11,25H,3,5,7-8H2,1-2H3,(H,26,30)(H,31,32)/t10-,11+/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-(methoxymethyl)imidazol-2-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-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 531.40 g/mol, XLogP of 3.60, 7 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-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).