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

C33H39F3N6O4 — CID 70987100

IUPACN-[2-[[1-[3-(acetamidomethyl)phenyl]-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)C(CO)c4cccc(CNC(C)=O)c4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C33H39F3N6O4/c1-20(2)41(15-14-40(5)28(19-43)25-9-7-8-23(16-25)17-37-22(4)44)32(45)27-18-38-42-30(33(34,35)36)21(3)29(39-31(27)42)24-10-12-26(46-6)13-11-24/h7-13,16,18,20,28,43H,14-15,17,19H2,1-6H3,(H,37,44)
InChIKeyRPWXUFVWUXSQAM-UHFFFAOYSA-N
MW640.71 g/mol
LogP4.88
Rot. Bonds12

About N-[2-[[1-[3-(acetamidomethyl)phenyl]-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-[3-(acetamidomethyl)phenyl]-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 70987100) has the molecular formula C33H39F3N6O4 and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[2-[[1-[3-(acetamidomethyl)phenyl]-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 NameN-[2-[[1-[3-(acetamidomethyl)phenyl]-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID70987100
Molecular FormulaC33H39F3N6O4
Molecular Weight640.71 g/mol
Exact Mass640.30
IUPAC NameN-[2-[[1-[3-(acetamidomethyl)phenyl]-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)C(CO)c4cccc(CNC(C)=O)c4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C33H39F3N6O4/c1-20(2)41(15-14-40(5)28(19-43)25-9-7-8-23(16-25)17-37-22(4)44)32(45)27-18-38-42-30(33(34,35)36)21(3)29(39-31(27)42)24-10-12-26(46-6)13-11-24/h7-13,16,18,20,28,43H,14-15,17,19H2,1-6H3,(H,37,44)
InChIKeyRPWXUFVWUXSQAM-UHFFFAOYSA-N
XLogP4.88
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-(acetamidomethyl)phenyl]-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-[3-(acetamidomethyl)phenyl]-2-hydroxyethyl]-methylamino]ethyl]-5-(4-methoxyphenyl)-6-methyl-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 70987100) is N-[2-[[1-[3-(acetamidomethyl)phenyl]-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-[3-(acetamidomethyl)phenyl]-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-[3-(acetamidomethyl)phenyl]-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)c4cccc(CNC(C)=O)c4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of N-[2-[[1-[3-(acetamidomethyl)phenyl]-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 RPWXUFVWUXSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O4/c1-20(2)41(15-14-40(5)28(19-43)25-9-7-8-23(16-25)17-37-22(4)44)32(45)27-18-38-42-30(33(34,35)36)21(3)29(39-31(27)42)24-10-12-26(46-6)13-11-24/h7-13,16,18,20,28,43H,14-15,17,19H2,1-6H3,(H,37,44).
What are the key properties of N-[2-[[1-[3-(acetamidomethyl)phenyl]-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-[3-(acetamidomethyl)phenyl]-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 640.71 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[3-(acetamidomethyl)phenyl]-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 70987100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).