4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one

C17H22F3N5O2 — CID 138810465

IUPAC4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
SMILESO=C(c1nnc2n1CCCC2)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F
InChIInChI=1S/C17H22F3N5O2/c18-17(19,20)6-4-14(26)25-10-11-9-23(8-5-12(11)25)16(27)15-22-21-13-3-1-2-7-24(13)15/h11-12H,1-10H2/t11-,12-/m0/s1
InChIKeyRRCXEGUZSLDIFO-RYUDHWBXSA-N
MW385.39 g/mol
LogP1.63
Rot. Bonds3

About 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one

4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one (PubChem CID 138810465) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
PubChem CID138810465
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
SMILESO=C(c1nnc2n1CCCC2)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F
InChIInChI=1S/C17H22F3N5O2/c18-17(19,20)6-4-14(26)25-10-11-9-23(8-5-12(11)25)16(27)15-22-21-13-3-1-2-7-24(13)15/h11-12H,1-10H2/t11-,12-/m0/s1
InChIKeyRRCXEGUZSLDIFO-RYUDHWBXSA-N
XLogP1.63
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one with MolForge

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Related Compounds

[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 99971887
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908
(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 6301161
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713843
[3-(2,3-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 74568102
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 124847822
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137344997
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99928980
4-ethyl-3-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50963552

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one (CID 138810465) is 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one is O=C(c1nnc2n1CCCC2)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The InChIKey is RRCXEGUZSLDIFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c18-17(19,20)6-4-14(26)25-10-11-9-23(8-5-12(11)25)16(27)15-22-21-13-3-1-2-7-24(13)15/h11-12H,1-10H2/t11-,12-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one has a molecular weight of 385.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1S,6S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one is sourced from PubChem (CID 138810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).