N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H40F2N8O3 — CID 167439840

About N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439840) has the molecular formula C30H40F2N8O3 and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167439840
• Molecular Formula: C30H40F2N8O3
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.32
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCC(COCCC3CCNCC3)CC2)nc1C(F)F)c1c(N2C[C@H]3C[C@@H]2CO3)nn2cccnc12
• InChI: InChI=1S/C30H40F2N8O3/c31-27(32)26-24(16-40(36-26)21-4-2-20(3-5-21)17-42-13-8-19-6-10-33-11-7-19)35-30(41)25-28-34-9-1-12-39(28)37-29(25)38-15-23-14-22(38)18-43-23/h1,9,12,16,19-23,27,33H,2-8,10-11,13-15,17-18H2,(H,35,41)/t20?,21?,22-,23-/m1/s1
• InChIKey: AVWOVKOTUGAIAP-BWWMBTDCSA-N
• XLogP: 4.23
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439840) is N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCC(COCCC3CCNCC3)CC2)nc1C(F)F)c1c(N2C[C@H]3C[C@@H]2CO3)nn2cccnc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AVWOVKOTUGAIAP-BWWMBTDCSA-N. The full InChI is InChI=1S/C30H40F2N8O3/c31-27(32)26-24(16-40(36-26)21-4-2-20(3-5-21)17-42-13-8-19-6-10-33-11-7-19)35-30(41)25-28-34-9-1-12-39(28)37-29(25)38-15-23-14-22(38)18-43-23/h1,9,12,16,19-23,27,33H,2-8,10-11,13-15,17-18H2,(H,35,41)/t20?,21?,22-,23-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).