3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one

C24H22F2N6O2 — CID 130228458

IUPAC3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C[C@H]1F
InChIInChI=1S/C24H22F2N6O2/c1-30(2)22-13-31(11-19(22)26)24(34)14-3-6-17(7-4-14)32-12-21(28-29-32)18-10-15-9-16(25)5-8-20(15)27-23(18)33/h3-10,12,19,22H,11,13H2,1-2H3,(H,27,33)/t19-,22-/m1/s1
InChIKeyIZJHANNQGJZSGH-DENIHFKCSA-N
MW464.48 g/mol
LogP2.64
Rot. Bonds4

About 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one

3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (PubChem CID 130228458) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
PubChem CID130228458
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C[C@H]1F
InChIInChI=1S/C24H22F2N6O2/c1-30(2)22-13-31(11-19(22)26)24(34)14-3-6-17(7-4-14)32-12-21(28-29-32)18-10-15-9-16(25)5-8-20(15)27-23(18)33/h3-10,12,19,22H,11,13H2,1-2H3,(H,27,33)/t19-,22-/m1/s1
InChIKeyIZJHANNQGJZSGH-DENIHFKCSA-N
XLogP2.64
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228336
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228339
3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 137439166
6-fluoro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228268
3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-7-fluoro-1H-quinolin-2-one
CID 130228445
6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228226
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933
6-fluoro-3-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228354
4-[4-(6-fluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 130228264
6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228260

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (CID 130228458) is 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is CN(C)[C@@H]1CN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C[C@H]1F.
What is the InChIKey of 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?
The InChIKey is IZJHANNQGJZSGH-DENIHFKCSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-30(2)22-13-31(11-19(22)26)24(34)14-3-6-17(7-4-14)32-12-21(28-29-32)18-10-15-9-16(25)5-8-20(15)27-23(18)33/h3-10,12,19,22H,11,13H2,1-2H3,(H,27,33)/t19-,22-/m1/s1.
What are the key properties of 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?
3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one has a molecular weight of 464.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 130228458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).