N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C25H23F3N6OS — CID 56940878

IUPACN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4c(F)cccc4F)c3)n2)C1
InChIInChI=1S/C25H23F3N6OS/c26-18-5-1-6-19(27)17(18)13-34-11-15(10-30-34)25-32-22(14-36-25)24(35)31-21-8-2-7-20(28)23(21)33-9-3-4-16(29)12-33/h1-2,5-8,10-11,14,16H,3-4,9,12-13,29H2,(H,31,35)/t16-/m1/s1
InChIKeyMFQOLZZRMLLNOA-MRXNPFEDSA-N
MW512.56 g/mol
LogP4.65
Rot. Bonds6

About N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 56940878) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID56940878
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4c(F)cccc4F)c3)n2)C1
InChIInChI=1S/C25H23F3N6OS/c26-18-5-1-6-19(27)17(18)13-34-11-15(10-30-34)25-32-22(14-36-25)24(35)31-21-8-2-7-20(28)23(21)33-9-3-4-16(29)12-33/h1-2,5-8,10-11,14,16H,3-4,9,12-13,29H2,(H,31,35)/t16-/m1/s1
InChIKeyMFQOLZZRMLLNOA-MRXNPFEDSA-N
XLogP4.65
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 56940878) is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4c(F)cccc4F)c3)n2)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MFQOLZZRMLLNOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c26-18-5-1-6-19(27)17(18)13-34-11-15(10-30-34)25-32-22(14-36-25)24(35)31-21-8-2-7-20(28)23(21)33-9-3-4-16(29)12-33/h1-2,5-8,10-11,14,16H,3-4,9,12-13,29H2,(H,31,35)/t16-/m1/s1.
What are the key properties of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56940878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).