(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

C55H60F2N8O6 — CID 157213859

IUPAC(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
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1.C[C@@H]1CCCCCN1C(=O)c1cc(C2CCC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1
InChIInChI=1S/C28H31FN4O3.C27H29FN4O3/c1-16-7-3-2-4-12-32(16)27(34)23-14-24(17-8-5-9-17)33-25(30-23)15-22(31-33)19-11-6-10-18(26(19)29)20-13-21(20)28(35)36;1-15-6-3-2-4-11-31(15)26(33)22-13-23(16-9-10-16)32-24(29-22)14-21(30-32)18-8-5-7-17(25(18)28)19-12-20(19)27(34)35/h6,10-11,14-17,20-21H,2-5,7-9,12-13H2,1H3,(H,35,36);5,7-8,13-16,19-20H,2-4,6,9-12H2,1H3,(H,34,35)/t16-,20?,21+;15-,19?,20+/m11/s1
InChIKeyASERDIGHGWCQEM-UIPUPQLLSA-N
MW967.13 g/mol
LogP10.40
Rot. Bonds10

About (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

(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 (PubChem CID 157213859) has the molecular formula C55H60F2N8O6 and a molecular weight of 967.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157213859
Molecular FormulaC55H60F2N8O6
Molecular Weight967.13 g/mol
Exact Mass966.46
IUPAC Name(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
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1.C[C@@H]1CCCCCN1C(=O)c1cc(C2CCC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1
InChIInChI=1S/C28H31FN4O3.C27H29FN4O3/c1-16-7-3-2-4-12-32(16)27(34)23-14-24(17-8-5-9-17)33-25(30-23)15-22(31-33)19-11-6-10-18(26(19)29)20-13-21(20)28(35)36;1-15-6-3-2-4-11-31(15)26(33)22-13-23(16-9-10-16)32-24(29-22)14-21(30-32)18-8-5-7-17(25(18)28)19-12-20(19)27(34)35/h6,10-11,14-17,20-21H,2-5,7-9,12-13H2,1H3,(H,35,36);5,7-8,13-16,19-20H,2-4,6,9-12H2,1H3,(H,34,35)/t16-,20?,21+;15-,19?,20+/m11/s1
InChIKeyASERDIGHGWCQEM-UIPUPQLLSA-N
XLogP10.40
TPSA175.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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
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
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
methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
CID 145178390
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
(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
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
(E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid
CID 166805332
(1R)-2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-2-pyridinyl]cyclopropane-1-carboxamide
CID 155642298
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
CID 122663555

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1.C[C@@H]1CCCCCN1C(=O)c1cc(C2CCC2)n2nc(-c3cccc(C4C[C@@H]4C(=O)O)c3F)cc2n1.
What is the InChIKey of (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?
The InChIKey is ASERDIGHGWCQEM-UIPUPQLLSA-N. The full InChI is InChI=1S/C28H31FN4O3.C27H29FN4O3/c1-16-7-3-2-4-12-32(16)27(34)23-14-24(17-8-5-9-17)33-25(30-23)15-22(31-33)19-11-6-10-18(26(19)29)20-13-21(20)28(35)36;1-15-6-3-2-4-11-31(15)26(33)22-13-23(16-9-10-16)32-24(29-22)14-21(30-32)18-8-5-7-17(25(18)28)19-12-20(19)27(34)35/h6,10-11,14-17,20-21H,2-5,7-9,12-13H2,1H3,(H,35,36);5,7-8,13-16,19-20H,2-4,6,9-12H2,1H3,(H,34,35)/t16-,20?,21+;15-,19?,20+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 967.13 g/mol, XLogP of 10.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157213859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).