N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

C26H22F3N9O2S — CID 168886182

IUPACN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ncc(C(F)F)s2)CC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1
InChIInChI=1S/C26H22F3N9O2S/c1-14(39)36-12-15(34-25(40)26-31-11-21(41-26)23(28)29)8-16(13-36)37-20-9-22(38-32-6-7-33-38)30-10-19(20)35-24(37)17-4-2-3-5-18(17)27/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,40)
InChIKeyAXLXHQAPWOUREU-UHFFFAOYSA-N
MW581.58 g/mol
LogP3.80
Rot. Bonds6

About N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 168886182) has the molecular formula C26H22F3N9O2S and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID168886182
Molecular FormulaC26H22F3N9O2S
Molecular Weight581.58 g/mol
Exact Mass581.16
IUPAC NameN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ncc(C(F)F)s2)CC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1
InChIInChI=1S/C26H22F3N9O2S/c1-14(39)36-12-15(34-25(40)26-31-11-21(41-26)23(28)29)8-16(13-36)37-20-9-22(38-32-6-7-33-38)30-10-19(20)35-24(37)17-4-2-3-5-18(17)27/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,40)
InChIKeyAXLXHQAPWOUREU-UHFFFAOYSA-N
XLogP3.80
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (CID 168886182) is N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is CC(=O)N1CC(NC(=O)c2ncc(C(F)F)s2)CC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1.
What is the InChIKey of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is AXLXHQAPWOUREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N9O2S/c1-14(39)36-12-15(34-25(40)26-31-11-21(41-26)23(28)29)8-16(13-36)37-20-9-22(38-32-6-7-33-38)30-10-19(20)35-24(37)17-4-2-3-5-18(17)27/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,40).
What are the key properties of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 581.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168886182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).