methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate

C27H25F4N5O4 — CID 134294321

IUPACmethyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate
SMILESCOC(=O)C[C@@H](C)N(C)C(=O)c1cc2nc(-c3cc(F)c(F)c(F)c3)cc(N(C)c3c(F)cccc3OC)n2n1
InChIInChI=1S/C27H25F4N5O4/c1-14(9-24(37)40-5)34(2)27(38)20-12-22-32-19(15-10-17(29)25(31)18(30)11-15)13-23(36(22)33-20)35(3)26-16(28)7-6-8-21(26)39-4/h6-8,10-14H,9H2,1-5H3/t14-/m1/s1
InChIKeyNUFPMWJWHWTQIN-CQSZACIVSA-N
MW559.52 g/mol
LogP4.75
Rot. Bonds8

About methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate

methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate (PubChem CID 134294321) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate
PubChem CID134294321
Molecular FormulaC27H25F4N5O4
Molecular Weight559.52 g/mol
Exact Mass559.18
IUPAC Namemethyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate
SMILESCOC(=O)C[C@@H](C)N(C)C(=O)c1cc2nc(-c3cc(F)c(F)c(F)c3)cc(N(C)c3c(F)cccc3OC)n2n1
InChIInChI=1S/C27H25F4N5O4/c1-14(9-24(37)40-5)34(2)27(38)20-12-22-32-19(15-10-17(29)25(31)18(30)11-15)13-23(36(22)33-20)35(3)26-16(28)7-6-8-21(26)39-4/h6-8,10-14H,9H2,1-5H3/t14-/m1/s1
InChIKeyNUFPMWJWHWTQIN-CQSZACIVSA-N
XLogP4.75
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate 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 methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate?
The IUPAC name of methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate (CID 134294321) is methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate.
What is the SMILES notation for methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate?
The canonical SMILES for methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate is COC(=O)C[C@@H](C)N(C)C(=O)c1cc2nc(-c3cc(F)c(F)c(F)c3)cc(N(C)c3c(F)cccc3OC)n2n1.
What is the InChIKey of methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate?
The InChIKey is NUFPMWJWHWTQIN-CQSZACIVSA-N. The full InChI is InChI=1S/C27H25F4N5O4/c1-14(9-24(37)40-5)34(2)27(38)20-12-22-32-19(15-10-17(29)25(31)18(30)11-15)13-23(36(22)33-20)35(3)26-16(28)7-6-8-21(26)39-4/h6-8,10-14H,9H2,1-5H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate?
methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate has a molecular weight of 559.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate is sourced from PubChem (CID 134294321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).