6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile

C23H24ClN7O — CID 134264353

IUPAC6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
SMILESCc1nc2ccc(Cl)cc2c(N2CC[C@H](C(=O)N3CCn4nncc4C3)[C@H](C)C2)c1C#N
InChIInChI=1S/C23H24ClN7O/c1-14-12-29(22-19-9-16(24)3-4-21(19)27-15(2)20(22)10-25)6-5-18(14)23(32)30-7-8-31-17(13-30)11-26-28-31/h3-4,9,11,14,18H,5-8,12-13H2,1-2H3/t14-,18+/m1/s1
InChIKeyJCHGFCGTDNHJCZ-KDOFPFPSSA-N
MW449.95 g/mol
LogP3.16
Rot. Bonds2

About 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile

6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile (PubChem CID 134264353) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
PubChem CID134264353
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC Name6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
SMILESCc1nc2ccc(Cl)cc2c(N2CC[C@H](C(=O)N3CCn4nncc4C3)[C@H](C)C2)c1C#N
InChIInChI=1S/C23H24ClN7O/c1-14-12-29(22-19-9-16(24)3-4-21(19)27-15(2)20(22)10-25)6-5-18(14)23(32)30-7-8-31-17(13-30)11-26-28-31/h3-4,9,11,14,18H,5-8,12-13H2,1-2H3/t14-,18+/m1/s1
InChIKeyJCHGFCGTDNHJCZ-KDOFPFPSSA-N
XLogP3.16
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
CID 134275679
6-chloro-2-methyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264086
[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
CID 166813270
6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 158046621
2,6-dimethyl-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264241
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
6,8-difluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264205
7-(cyclopropylmethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264834
7-(cyclopropylmethoxy)-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134275671
7-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166815112
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile (CID 134264353) is 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile is Cc1nc2ccc(Cl)cc2c(N2CC[C@H](C(=O)N3CCn4nncc4C3)[C@H](C)C2)c1C#N.
What is the InChIKey of 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile?
The InChIKey is JCHGFCGTDNHJCZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-14-12-29(22-19-9-16(24)3-4-21(19)27-15(2)20(22)10-25)6-5-18(14)23(32)30-7-8-31-17(13-30)11-26-28-31/h3-4,9,11,14,18H,5-8,12-13H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile?
6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile has a molecular weight of 449.95 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile is sourced from PubChem (CID 134264353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).