ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate

C31H39FN4O3 — CID 122663330

IUPACethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1
InChIInChI=1S/C31H39FN4O3/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2/h14-15,17-22H,4-13,16H2,1-3H3/t20-,21?,22?/m1/s1
InChIKeyBVKHRVIEOQFUSP-ITAUSPCMSA-N
MW534.68 g/mol
LogP6.34
Rot. Bonds6

About ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate

ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate (PubChem CID 122663330) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate
PubChem CID122663330
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Nameethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1
InChIInChI=1S/C31H39FN4O3/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2/h14-15,17-22H,4-13,16H2,1-3H3/t20-,21?,22?/m1/s1
InChIKeyBVKHRVIEOQFUSP-ITAUSPCMSA-N
XLogP6.34
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate
CID 134430902
ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate
CID 166805195
(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
N-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropanecarboxamide
CID 122663455
2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate
CID 122663501
ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate
CID 134430931
ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate
CID 134430950
[7-ethyl-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 122663357
5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid
CID 139400782
1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
CID 134431328
[7-ethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 145178705
6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid
CID 134431094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate (CID 122663330) is ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate?
The InChIKey is BVKHRVIEOQFUSP-ITAUSPCMSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2/h14-15,17-22H,4-13,16H2,1-3H3/t20-,21?,22?/m1/s1.
What are the key properties of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate?
ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122663330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).