N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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

C41H49ClF2N12O5 — CID 167439967

About N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 167439967) has the molecular formula C41H49ClF2N12O5 and a molecular weight of 863.37 g/mol. Its IUPAC name is N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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: 167439967
• Molecular Formula: C41H49ClF2N12O5
• Molecular Weight: 863.37 g/mol
• Exact Mass: 862.36
• IUPAC Name: N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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: CN(CCN1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)CC1CCN(C(=O)c2ccc(Cl)c(N3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C41H49ClF2N12O5/c1-50(21-25-4-12-52(13-5-25)40(59)26-2-3-31(42)33(18-26)53-14-9-35(57)48-41(53)60)16-17-51-10-6-27(7-11-51)56-23-32(36(49-56)37(43)44)46-39(58)30-20-45-55-15-8-34(47-38(30)55)54-22-29-19-28(54)24-61-29/h2-3,8,15,18,20,23,25,27-29,37H,4-7,9-14,16-17,19,21-22,24H2,1H3,(H,46,58)(H,48,57,60)/t28-,29-/m1/s1
• InChIKey: SIVJGQSIZNNNEL-FQLXRVMXSA-N
• XLogP: 4.31
• TPSA: 165.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.37
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 167439967) is N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 CN(CCN1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)CC1CCN(C(=O)c2ccc(Cl)c(N3CCC(=O)NC3=O)c2)CC1.

What is the InChIKey of N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 SIVJGQSIZNNNEL-FQLXRVMXSA-N. The full InChI is InChI=1S/C41H49ClF2N12O5/c1-50(21-25-4-12-52(13-5-25)40(59)26-2-3-31(42)33(18-26)53-14-9-35(57)48-41(53)60)16-17-51-10-6-27(7-11-51)56-23-32(36(49-56)37(43)44)46-39(58)30-20-45-55-15-8-34(47-38(30)55)54-22-29-19-28(54)24-61-29/h2-3,8,15,18,20,23,25,27-29,37H,4-7,9-14,16-17,19,21-22,24H2,1H3,(H,46,58)(H,48,57,60)/t28-,29-/m1/s1.

What are the key properties of N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 863.37 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]ethyl]piperidin-4-yl]-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 167439967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).