N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H39F2N9O2 — CID 156904496

About N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156904496) has the molecular formula C30H39F2N9O2 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156904496
• Molecular Formula: C30H39F2N9O2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.32
• IUPAC Name: N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCC(CN3CCC4(CC3)CNC4)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
• InChI: InChI=1S/C30H39F2N9O2/c31-27(32)26-24(15-41(37-26)20-3-1-19(2-4-20)13-38-9-6-30(7-10-38)17-33-18-30)35-29(42)23-12-34-40-8-5-25(36-28(23)40)39-14-22-11-21(39)16-43-22/h5,8,12,15,19-22,27,33H,1-4,6-7,9-11,13-14,16-18H2,(H,35,42)/t19?,20?,21-,22-/m1/s1
• InChIKey: GAOKVLPKJBXXGE-LIKPIUCQSA-N
• XLogP: 3.51
• TPSA: 104.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156904496) is N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(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-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCC(CN3CCC4(CC3)CNC4)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.

What is the InChIKey of N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GAOKVLPKJBXXGE-LIKPIUCQSA-N. The full InChI is InChI=1S/C30H39F2N9O2/c31-27(32)26-24(15-41(37-26)20-3-1-19(2-4-20)13-38-9-6-30(7-10-38)17-33-18-30)35-29(42)23-12-34-40-8-5-25(36-28(23)40)39-14-22-11-21(39)16-43-22/h5,8,12,15,19-22,27,33H,1-4,6-7,9-11,13-14,16-18H2,(H,35,42)/t19?,20?,21-,22-/m1/s1.

What are the key properties of N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156904496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).