N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H33F3N6O3 — CID 70987026

About N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 70987026) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 70987026
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(-c2nc3c(C(=O)N(CCN(C)C(CO)c4ccc(C#N)cc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C31H33F3N6O3/c1-19(2)39(15-14-38(4)26(18-41)22-8-6-21(16-35)7-9-22)30(42)25-17-36-40-28(31(32,33)34)20(3)27(37-29(25)40)23-10-12-24(43-5)13-11-23/h6-13,17,19,26,41H,14-15,18H2,1-5H3
• InChIKey: FTNAGEHYRKHVLV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 70987026) is N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2nc3c(C(=O)N(CCN(C)C(CO)c4ccc(C#N)cc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FTNAGEHYRKHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-19(2)39(15-14-38(4)26(18-41)22-8-6-21(16-35)7-9-22)30(42)25-17-36-40-28(31(32,33)34)20(3)27(37-29(25)40)23-10-12-24(43-5)13-11-23/h6-13,17,19,26,41H,14-15,18H2,1-5H3.

What are the key properties of N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-cyanophenyl)-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 70987026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).