[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone

C17H17F3N4O — CID 171141701

IUPAC[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C17H17F3N4O/c18-6-11-7-24(17(25)10-3-4-13(19)14(20)5-10)8-12(11)16-21-15(22-23-16)9-1-2-9/h3-5,9,11-12H,1-2,6-8H2,(H,21,22,23)
InChIKeyKSDQTZFJCYXJOY-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.79
Rot. Bonds4

About [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 171141701) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID171141701
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C17H17F3N4O/c18-6-11-7-24(17(25)10-3-4-13(19)14(20)5-10)8-12(11)16-21-15(22-23-16)9-1-2-9/h3-5,9,11-12H,1-2,6-8H2,(H,21,22,23)
InChIKeyKSDQTZFJCYXJOY-UHFFFAOYSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-difluorophenyl)methanone
CID 121092577
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-difluorophenyl)methanone
CID 103576062
[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 133335465
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513
3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 171144835
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192432
(3,4-difluorophenyl)-[3-[3-(1H-imidazol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141269035
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone (CID 171141701) is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is KSDQTZFJCYXJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-6-11-7-24(17(25)10-3-4-13(19)14(20)5-10)8-12(11)16-21-15(22-23-16)9-1-2-9/h3-5,9,11-12H,1-2,6-8H2,(H,21,22,23).
What are the key properties of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 350.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 171141701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).