[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone

C21H19F3N4O — CID 51694738

IUPAC[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H19F3N4O/c22-14-4-1-3-13(9-14)17-5-2-8-27(17)21(29)15-11-25-28-18(19(23)24)10-16(12-6-7-12)26-20(15)28/h1,3-4,9-12,17,19H,2,5-8H2/t17-/m0/s1
InChIKeyGKCOYYCXZSZFJI-KRWDZBQOSA-N
MW400.40 g/mol
LogP4.66
Rot. Bonds4

About [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 51694738) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID51694738
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H19F3N4O/c22-14-4-1-3-13(9-14)17-5-2-8-27(17)21(29)15-11-25-28-18(19(23)24)10-16(12-6-7-12)26-20(15)28/h1,3-4,9-12,17,19H,2,5-8H2/t17-/m0/s1
InChIKeyGKCOYYCXZSZFJI-KRWDZBQOSA-N
XLogP4.66
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223043
[(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92566601
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51610575
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 4767804
5-cyclopropyl-7-(difluoromethyl)-N-(2,5-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768985
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
CID 5045226
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
N-cyclopentyl-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768384
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 47001747
ethyl 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 843507
[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 47001743
5-cyclopropyl-7-(difluoromethyl)-N-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4051025

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone (CID 51694738) is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCC[C@H]1c1cccc(F)c1.
What is the InChIKey of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GKCOYYCXZSZFJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-14-4-1-3-13(9-14)17-5-2-8-27(17)21(29)15-11-25-28-18(19(23)24)10-16(12-6-7-12)26-20(15)28/h1,3-4,9-12,17,19H,2,5-8H2/t17-/m0/s1.
What are the key properties of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone?
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51694738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).