4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one

C19H23F3N6O — CID 162745569

IUPAC4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]n1)N1CC(c2ccc(N3CCC(C(F)(F)F)C3)nc2)C1
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)15-6-7-27(12-15)17-5-4-13(8-23-17)14-10-28(11-14)18(29)3-1-2-16-9-24-26-25-16/h4-5,8-9,14-15H,1-3,6-7,10-12H2,(H,24,25,26)
InChIKeyBAXAYSBSQAQTBV-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.54
Rot. Bonds6

About 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one

4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one (PubChem CID 162745569) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one
PubChem CID162745569
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]n1)N1CC(c2ccc(N3CCC(C(F)(F)F)C3)nc2)C1
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)15-6-7-27(12-15)17-5-4-13(8-23-17)14-10-28(11-14)18(29)3-1-2-16-9-24-26-25-16/h4-5,8-9,14-15H,1-3,6-7,10-12H2,(H,24,25,26)
InChIKeyBAXAYSBSQAQTBV-UHFFFAOYSA-N
XLogP2.54
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 176654771
1-[(3aR,8aS)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-4-(2H-triazol-4-yl)butan-1-one
CID 134464328
6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129320766
[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084336
6-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyridin-3-amine
CID 129372273
(1S)-1-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanol
CID 114271915
1-(5-methyl-2-pyridinyl)-N-(2H-triazol-4-ylmethyl)piperidine-4-carboxamide
CID 75494567
(3R)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51953423
2-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
CID 140574461
[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975203
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975470
2-(azetidin-1-yl)-5-cyclopropylpyridine
CID 160845056

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one?
The IUPAC name of 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one (CID 162745569) is 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one is O=C(CCCc1cn[nH]n1)N1CC(c2ccc(N3CCC(C(F)(F)F)C3)nc2)C1.
What is the InChIKey of 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one?
The InChIKey is BAXAYSBSQAQTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c20-19(21,22)15-6-7-27(12-15)17-5-4-13(8-23-17)14-10-28(11-14)18(29)3-1-2-16-9-24-26-25-16/h4-5,8-9,14-15H,1-3,6-7,10-12H2,(H,24,25,26).
What are the key properties of 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one?
4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one has a molecular weight of 408.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)-1-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 162745569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).