2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C31H31Cl2FN8O — CID 161302970

About 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 161302970) has the molecular formula C31H31Cl2FN8O and a molecular weight of 621.55 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 161302970
• Molecular Formula: C31H31Cl2FN8O
• Molecular Weight: 621.55 g/mol
• Exact Mass: 620.20
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@H](n2nnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc(Cl)c5C)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C31H31Cl2FN8O/c1-5-25(43)41-12-10-19(13-18(41)9-11-35)42-30-22-14-24(33)26(21-7-6-8-23(32)17(21)2)27(34)28(22)36-31(29(30)37-38-42)40-15-20(16-40)39(3)4/h5-8,14,18-20H,1,9-10,12-13,15-16H2,2-4H3/t18-,19+/m1/s1
• InChIKey: VHWBYKPKFXETJP-MOPGFXCFSA-N
• XLogP: 5.78
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 161302970) is 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2nnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc(Cl)c5C)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is VHWBYKPKFXETJP-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H31Cl2FN8O/c1-5-25(43)41-12-10-19(13-18(41)9-11-35)42-30-22-14-24(33)26(21-7-6-8-23(32)17(21)2)27(34)28(22)36-31(29(30)37-38-42)40-15-20(16-40)39(3)4/h5-8,14,18-20H,1,9-10,12-13,15-16H2,2-4H3/t18-,19+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 621.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 161302970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).