N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H36F2N10O3 — CID 166354228

IUPACN-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C(F)(F)C3)ccc21
InChIInChI=1S/C39H36F2N10O3/c1-24-16-25(2)51-36(44-24)31(18-43-51)37(52)45-30-11-8-26(9-12-30)33-21-50(47-46-33)20-29-14-15-48(22-39(29,40)41)38(53)27-10-13-34-32(17-27)42-23-49(34)19-28-6-4-5-7-35(28)54-3/h4-13,16-18,21,23,29H,14-15,19-20,22H2,1-3H3,(H,45,52)
InChIKeyCDHRFFBYJNVQIA-UHFFFAOYSA-N
MW730.78 g/mol
LogP6.06
Rot. Bonds9

About N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354228) has the molecular formula C39H36F2N10O3 and a molecular weight of 730.78 g/mol. Its IUPAC name is N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166354228
Molecular FormulaC39H36F2N10O3
Molecular Weight730.78 g/mol
Exact Mass730.29
IUPAC NameN-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C(F)(F)C3)ccc21
InChIInChI=1S/C39H36F2N10O3/c1-24-16-25(2)51-36(44-24)31(18-43-51)37(52)45-30-11-8-26(9-12-30)33-21-50(47-46-33)20-29-14-15-48(22-39(29,40)41)38(53)27-10-13-34-32(17-27)42-23-49(34)19-28-6-4-5-7-35(28)54-3/h4-13,16-18,21,23,29H,14-15,19-20,22H2,1-3H3,(H,45,52)
InChIKeyCDHRFFBYJNVQIA-UHFFFAOYSA-N
XLogP6.06
TPSA137.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.78
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354228) is N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1Cn1cnc2cc(C(=O)N3CCC(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C(F)(F)C3)ccc21.
What is the InChIKey of N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CDHRFFBYJNVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N10O3/c1-24-16-25(2)51-36(44-24)31(18-43-51)37(52)45-30-11-8-26(9-12-30)33-21-50(47-46-33)20-29-14-15-48(22-39(29,40)41)38(53)27-10-13-34-32(17-27)42-23-49(34)19-28-6-4-5-7-35(28)54-3/h4-13,16-18,21,23,29H,14-15,19-20,22H2,1-3H3,(H,45,52).
What are the key properties of N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 730.78 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[3,3-difluoro-1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).