5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H33F3N6O2 — CID 70986982

IUPAC5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)[C@@H](C)c4cccnc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H33F3N6O2/c1-18(2)37(15-14-36(5)20(4)22-8-7-13-33-16-22)28(39)24-17-34-38-26(29(30,31)32)19(3)25(35-27(24)38)21-9-11-23(40-6)12-10-21/h7-13,16-18,20H,14-15H2,1-6H3/t20-/m0/s1
InChIKeyLWHKXHVVJDGGNT-FQEVSTJZSA-N
MW554.62 g/mol
LogP5.67
Rot. Bonds9

About 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 70986982) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID70986982
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)[C@@H](C)c4cccnc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H33F3N6O2/c1-18(2)37(15-14-36(5)20(4)22-8-7-13-33-16-22)28(39)24-17-34-38-26(29(30,31)32)19(3)25(35-27(24)38)21-9-11-23(40-6)12-10-21/h7-13,16-18,20H,14-15H2,1-6H3/t20-/m0/s1
InChIKeyLWHKXHVVJDGGNT-FQEVSTJZSA-N
XLogP5.67
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 70986982) is 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2nc3c(C(=O)N(CCN(C)[C@@H](C)c4cccnc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LWHKXHVVJDGGNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-18(2)37(15-14-36(5)20(4)22-8-7-13-33-16-22)28(39)24-17-34-38-26(29(30,31)32)19(3)25(35-27(24)38)21-9-11-23(40-6)12-10-21/h7-13,16-18,20H,14-15H2,1-6H3/t20-/m0/s1.
What are the key properties of 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-methyl-N-[2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]ethyl]-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 70986982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).