2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid

C30H32F3N5O4 — CID 70987002

IUPAC2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)C(C(=O)O)c4ccccc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C30H32F3N5O4/c1-18(2)37(16-15-36(4)25(29(40)41)21-9-7-6-8-10-21)28(39)23-17-34-38-26(30(31,32)33)19(3)24(35-27(23)38)20-11-13-22(42-5)14-12-20/h6-14,17-18,25H,15-16H2,1-5H3,(H,40,41)
InChIKeyMHFGJEQGYIEOGC-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.34
Rot. Bonds10

About 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid

2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid (PubChem CID 70987002) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid
PubChem CID70987002
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid
SMILESCOc1ccc(-c2nc3c(C(=O)N(CCN(C)C(C(=O)O)c4ccccc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C30H32F3N5O4/c1-18(2)37(16-15-36(4)25(29(40)41)21-9-7-6-8-10-21)28(39)23-17-34-38-26(30(31,32)33)19(3)24(35-27(23)38)20-11-13-22(42-5)14-12-20/h6-14,17-18,25H,15-16H2,1-5H3,(H,40,41)
InChIKeyMHFGJEQGYIEOGC-UHFFFAOYSA-N
XLogP5.34
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid (CID 70987002) is 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid is COc1ccc(-c2nc3c(C(=O)N(CCN(C)C(C(=O)O)c4ccccc4)C(C)C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid?
The InChIKey is MHFGJEQGYIEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-18(2)37(16-15-36(4)25(29(40)41)21-9-7-6-8-10-21)28(39)23-17-34-38-26(30(31,32)33)19(3)24(35-27(23)38)20-11-13-22(42-5)14-12-20/h6-14,17-18,25H,15-16H2,1-5H3,(H,40,41).
What are the key properties of 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid?
2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid has a molecular weight of 583.61 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-propan-2-ylamino]ethyl-methylamino]-2-phenylacetic acid is sourced from PubChem (CID 70987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).