6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

C33H31Cl4FN6O3 — CID 166851642

About 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 166851642) has the molecular formula C33H31Cl4FN6O3 and a molecular weight of 720.46 g/mol. Its IUPAC name is 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166851642
• Molecular Formula: C33H31Cl4FN6O3
• Molecular Weight: 720.46 g/mol
• Exact Mass: 718.12
• IUPAC Name: 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)C3C(C)C)c3nc(-c4c(Cl)c(O)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H31Cl4FN6O3/c1-7-21(45)43-11-10-42(14-17(43)5)30-18-12-20(34)27(22-23(35)25(37)26(38)31(46)24(22)36)40-32(18)44(33(47)19(30)13-39)29-16(4)8-9-41(6)28(29)15(2)3/h7-9,12,15,17,28,46H,1,10-11,14H2,2-6H3/t17-,28?/m1/s1
• InChIKey: YHUKKPGBKCZSMD-WPUOIDIFSA-N
• XLogP: 7.33
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.46
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (CID 166851642) is 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)C3C(C)C)c3nc(-c4c(Cl)c(O)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The InChIKey is YHUKKPGBKCZSMD-WPUOIDIFSA-N. The full InChI is InChI=1S/C33H31Cl4FN6O3/c1-7-21(45)43-11-10-42(14-17(43)5)30-18-12-20(34)27(22-23(35)25(37)26(38)31(46)24(22)36)40-32(18)44(33(47)19(30)13-39)29-16(4)8-9-41(6)28(29)15(2)3/h7-9,12,15,17,28,46H,1,10-11,14H2,2-6H3/t17-,28?/m1/s1.

What are the key properties of 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 720.46 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166851642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).