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

C16H17F2N5O — CID 171141390

IUPAC[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C16H17F2N5O/c17-5-10-7-23(16(24)13-4-3-11(18)6-19-13)8-12(10)15-20-14(21-22-15)9-1-2-9/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,21,22)
InChIKeyNVHJLBUGKBLMKR-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.04
Rot. Bonds4

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

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 171141390) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID171141390
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C16H17F2N5O/c17-5-10-7-23(16(24)13-4-3-11(18)6-19-13)8-12(10)15-20-14(21-22-15)9-1-2-9/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,21,22)
InChIKeyNVHJLBUGKBLMKR-UHFFFAOYSA-N
XLogP2.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 171144896
2-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681608
1-(5-fluoropyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 113435785
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
(3-chloropiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104643088
3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 171144835
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
[4-(1-bromoethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 106839149
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
CID 120749345

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 171141390) is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is O=C(c1ccc(F)cn1)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]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is NVHJLBUGKBLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c17-5-10-7-23(16(24)13-4-3-11(18)6-19-13)8-12(10)15-20-14(21-22-15)9-1-2-9/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,21,22).
What are the key properties of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 333.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 171141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).