[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide

C29H29F5N8O3 — CID 178131262

About [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide

[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide (PubChem CID 178131262) has the molecular formula C29H29F5N8O3 and a molecular weight of 632.59 g/mol. Its IUPAC name is [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide.

Molecular Properties

• Compound Name: [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide
• PubChem CID: 178131262
• Molecular Formula: C29H29F5N8O3
• Molecular Weight: 632.59 g/mol
• Exact Mass: 632.23
• IUPAC Name: [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide
• SMILES: Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(OC(F)F)cnn3c2)nn2c1CN(C1CCC(NC#N)CC1(F)F)CC2
• InChI: InChI=1S/C29H29F5N8O3/c1-16-21-13-40(25-5-3-19(37-15-35)9-29(25,33)34)6-7-41(21)39-26(16)17-8-22(27-23(45-28(31)32)11-38-42(27)12-17)44-24(14-43)20-4-2-18(30)10-36-20/h2,4,8,10-12,19,24-25,28,37,43H,3,5-7,9,13-14H2,1H3
• InChIKey: LBUBDZUHMYFPRE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide?

The IUPAC name of [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide (CID 178131262) is [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide.

What is the SMILES notation for [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide?

The canonical SMILES for [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide is Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(OC(F)F)cnn3c2)nn2c1CN(C1CCC(NC#N)CC1(F)F)CC2.

What is the InChIKey of [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide?

The InChIKey is LBUBDZUHMYFPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N8O3/c1-16-21-13-40(25-5-3-19(37-15-35)9-29(25,33)34)6-7-41(21)39-26(16)17-8-22(27-23(45-28(31)32)11-38-42(27)12-17)44-24(14-43)20-4-2-18(30)10-36-20/h2,4,8,10-12,19,24-25,28,37,43H,3,5-7,9,13-14H2,1H3.

What are the key properties of [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide?

[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide has a molecular weight of 632.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide is sourced from PubChem (CID 178131262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).