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

C34H31ClF2N8O — CID 156892212

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

2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 156892212) has the molecular formula C34H31ClF2N8O and a molecular weight of 641.13 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 156892212
• Molecular Formula: C34H31ClF2N8O
• Molecular Weight: 641.13 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@H](n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C34H31ClF2N8O/c1-4-28(46)44-13-10-20(14-19(44)9-11-38)45-33-24-15-26(35)29(23-7-8-27(36)22-6-5-12-39-31(22)23)30(37)32(24)41-34(25(33)16-40-45)43-17-21(18-43)42(2)3/h4-8,12,15-16,19-21H,1,9-10,13-14,17-18H2,2-3H3/t19-,20+/m1/s1
• InChIKey: TWPHAQKGKCOBQB-UXHICEINSA-N
• XLogP: 6.11
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.13
LogP ≤ 5	6.11
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-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 156892212) is 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[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-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(Cl)cc4c32)C[C@H]1CC#N.

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

The InChIKey is TWPHAQKGKCOBQB-UXHICEINSA-N. The full InChI is InChI=1S/C34H31ClF2N8O/c1-4-28(46)44-13-10-20(14-19(44)9-11-38)45-33-24-15-26(35)29(23-7-8-27(36)22-6-5-12-39-31(22)23)30(37)32(24)41-34(25(33)16-40-45)43-17-21(18-43)42(2)3/h4-8,12,15-16,19-21H,1,9-10,13-14,17-18H2,2-3H3/t19-,20+/m1/s1.

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

2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 641.13 g/mol, XLogP of 6.11, 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-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 156892212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).