N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H32F4N12O3 — CID 155410332

About N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155410332) has the molecular formula C29H32F4N12O3 and a molecular weight of 672.65 g/mol. Its IUPAC name is N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155410332
• Molecular Formula: C29H32F4N12O3
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.27
• IUPAC Name: N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)CCN(C)C1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1
• InChI: InChI=1S/C29H32F4N12O3/c1-41(2)9-10-42(3)17-11-18(12-17)45-38-24(37-40-45)16-43-15-22(36-27(46)21-14-35-44-8-4-7-34-26(21)44)25(39-43)20-13-19(47-28(30)31)5-6-23(20)48-29(32)33/h4-8,13-15,17-18,28-29H,9-12,16H2,1-3H3,(H,36,46)
• InChIKey: LOMNBWHCKHLVAN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 145.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155410332) is N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCN(C)C1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1.

What is the InChIKey of N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LOMNBWHCKHLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N12O3/c1-41(2)9-10-42(3)17-11-18(12-17)45-38-24(37-40-45)16-43-15-22(36-27(46)21-14-35-44-8-4-7-34-26(21)44)25(39-43)20-13-19(47-28(30)31)5-6-23(20)48-29(32)33/h4-8,13-15,17-18,28-29H,9-12,16H2,1-3H3,(H,36,46).

What are the key properties of N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 672.65 g/mol, XLogP of 3.28, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155410332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).