N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene

C29H26F2N8O — CID 172601712

About N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene

N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene (PubChem CID 172601712) has the molecular formula C29H26F2N8O and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene.

Molecular Properties

• Compound Name: N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene
• PubChem CID: 172601712
• Molecular Formula: C29H26F2N8O
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene
• SMILES: Cc1cc(F)ccc1F.N#Cc1ccccc1-c1nc2cnc(-c3ncn[nH]3)cc2n1C1CCCC(NC=O)C1
• InChI: InChI=1S/C22H20N8O.C7H6F2/c23-10-14-4-1-2-7-17(14)22-28-19-11-24-18(21-25-12-27-29-21)9-20(19)30(22)16-6-3-5-15(8-16)26-13-31;1-5-4-6(8)2-3-7(5)9/h1-2,4,7,9,11-13,15-16H,3,5-6,8H2,(H,26,31)(H,25,27,29);2-4H,1H3
• InChIKey: YGQXIKICQMVOHG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene?

The IUPAC name of N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene (CID 172601712) is N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene.

What is the SMILES notation for N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene?

The canonical SMILES for N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene is Cc1cc(F)ccc1F.N#Cc1ccccc1-c1nc2cnc(-c3ncn[nH]3)cc2n1C1CCCC(NC=O)C1.

What is the InChIKey of N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene?

The InChIKey is YGQXIKICQMVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O.C7H6F2/c23-10-14-4-1-2-7-17(14)22-28-19-11-24-18(21-25-12-27-29-21)9-20(19)30(22)16-6-3-5-15(8-16)26-13-31;1-5-4-6(8)2-3-7(5)9/h1-2,4,7,9,11-13,15-16H,3,5-6,8H2,(H,26,31)(H,25,27,29);2-4H,1H3.

What are the key properties of N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene?

N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene has a molecular weight of 540.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-cyanophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]formamide;1,4-difluoro-2-methylbenzene is sourced from PubChem (CID 172601712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).