2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide

C29H27F2N7O3 — CID 172601959

About 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide

2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide (PubChem CID 172601959) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide
• PubChem CID: 172601959
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide
• SMILES: O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3OCCO)nc3cnc(-c4ncn[nH]4)cc32)C1)c1cc(F)ccc1F
• InChI: InChI=1S/C29H27F2N7O3/c30-17-8-9-22(31)21(12-17)29(40)35-18-4-3-5-19(13-18)38-25-14-23(27-33-16-34-37-27)32-15-24(25)36-28(38)20-6-1-2-7-26(20)41-11-10-39/h1-2,6-9,12,14-16,18-19,39H,3-5,10-11,13H2,(H,35,40)(H,33,34,37)/t18-,19+/m0/s1
• InChIKey: DAEYWGJCQIYJNK-RBUKOAKNSA-N
• XLogP: 4.45
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide?

The IUPAC name of 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide (CID 172601959) is 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide.

What is the SMILES notation for 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide?

The canonical SMILES for 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3OCCO)nc3cnc(-c4ncn[nH]4)cc32)C1)c1cc(F)ccc1F.

What is the InChIKey of 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide?

The InChIKey is DAEYWGJCQIYJNK-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c30-17-8-9-22(31)21(12-17)29(40)35-18-4-3-5-19(13-18)38-25-14-23(27-33-16-34-37-27)32-15-24(25)36-28(38)20-6-1-2-7-26(20)41-11-10-39/h1-2,6-9,12,14-16,18-19,39H,3-5,10-11,13H2,(H,35,40)(H,33,34,37)/t18-,19+/m0/s1.

What are the key properties of 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide?

2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide has a molecular weight of 559.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide is sourced from PubChem (CID 172601959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).