N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H54F2N12O4 — CID 170082970

About N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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 170082970) has the molecular formula C46H54F2N12O4 and a molecular weight of 877.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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: 170082970
• Molecular Formula: C46H54F2N12O4
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.44
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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=C1CCN(c2cncc3cc(C4CCN(C5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC4)ccc23)C(=O)N1
• InChI: InChI=1S/C46H54F2N12O4/c47-43(48)42-38(51-45(62)37-22-50-59-18-11-40(52-44(37)59)58-25-35-20-34(58)27-64-35)26-60(54-42)33-4-1-28(2-5-33)24-55-13-9-32(10-14-55)56-15-7-29(8-16-56)30-3-6-36-31(19-30)21-49-23-39(36)57-17-12-41(61)53-46(57)63/h3,6,11,18-19,21-23,26,28-29,32-35,43H,1-2,4-5,7-10,12-17,20,24-25,27H2,(H,51,62)(H,53,61,63)/t28?,33?,34-,35-/m1/s1
• InChIKey: UMYDWVLSWZOJEP-NWQFKEIVSA-N
• XLogP: 6.16
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170082970) is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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=C1CCN(c2cncc3cc(C4CCN(C5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC4)ccc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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 UMYDWVLSWZOJEP-NWQFKEIVSA-N. The full InChI is InChI=1S/C46H54F2N12O4/c47-43(48)42-38(51-45(62)37-22-50-59-18-11-40(52-44(37)59)58-25-35-20-34(58)27-64-35)26-60(54-42)33-4-1-28(2-5-33)24-55-13-9-32(10-14-55)56-15-7-29(8-16-56)30-3-6-36-31(19-30)21-49-23-39(36)57-17-12-41(61)53-46(57)63/h3,6,11,18-19,21-23,26,28-29,32-35,43H,1-2,4-5,7-10,12-17,20,24-25,27H2,(H,51,62)(H,53,61,63)/t28?,33?,34-,35-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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 877.01 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]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 170082970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).