trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid

C28H33FN4O3 — CID 134439263

IUPACtrans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(C3=C(F)C(C)([C@H]4C[C@@H]4C(=O)O)CC=C3)cc2n1
InChIInChI=1S/C28H33FN4O3/c1-16-7-4-3-5-12-32(16)26(34)22-14-23(17-9-10-17)33-24(30-22)15-21(31-33)18-8-6-11-28(2,25(18)29)20-13-19(20)27(35)36/h6,8,14-17,19-20H,3-5,7,9-13H2,1-2H3,(H,35,36)/t16-,19+,20+,28?/m1/s1
InChIKeyPODFABIYOHGOMU-JABRTSNKSA-N
MW492.60 g/mol
LogP5.38
Rot. Bonds5

About trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 134439263) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid
PubChem CID134439263
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Nametrans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(C3=C(F)C(C)([C@H]4C[C@@H]4C(=O)O)CC=C3)cc2n1
InChIInChI=1S/C28H33FN4O3/c1-16-7-4-3-5-12-32(16)26(34)22-14-23(17-9-10-17)33-24(30-22)15-21(31-33)18-8-6-11-28(2,25(18)29)20-13-19(20)27(35)36/h6,8,14-17,19-20H,3-5,7,9-13H2,1-2H3,(H,35,36)/t16-,19+,20+,28?/m1/s1
InChIKeyPODFABIYOHGOMU-JABRTSNKSA-N
XLogP5.38
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 134439265
(1S)-2-[3-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid;(1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 157213859
[7-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 140862326
methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
CID 145178390
ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 134430858
methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate
CID 122663478
(1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 134431260
6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431093
[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 134430833
ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
CID 122663555
[7-ethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 145178705
(1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid
CID 134431270

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid (CID 134439263) is trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid is C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(C3=C(F)C(C)([C@H]4C[C@@H]4C(=O)O)CC=C3)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PODFABIYOHGOMU-JABRTSNKSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-16-7-4-3-5-12-32(16)26(34)22-14-23(17-9-10-17)33-24(30-22)15-21(31-33)18-8-6-11-28(2,25(18)29)20-13-19(20)27(35)36/h6,8,14-17,19-20H,3-5,7,9-13H2,1-2H3,(H,35,36)/t16-,19+,20+,28?/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134439263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).