6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile

C102H87Cl3F18N18O9 — CID 160501652

About 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile

6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile (PubChem CID 160501652) has the molecular formula C102H87Cl3F18N18O9 and a molecular weight of 2157.26 g/mol. Its IUPAC name is 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 160501652
• Molecular Formula: C102H87Cl3F18N18O9
• Molecular Weight: 2157.26 g/mol
• Exact Mass: 2154.57
• IUPAC Name: 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/3C34H29ClF6N6O3/c3*1-7-21(48)46-16(5)12-45(13-17(46)6)30-18-10-20(35)28(22-24(36)23(34(39,40)41)25(37)26(38)31(22)49)44-32(18)47(33(50)19(30)11-42)29-15(4)8-9-43-27(29)14(2)3/h3*7-10,14,16-17,49H,1,12-13H2,2-6H3/t3*16-,17+
• InChIKey: QRVZVLQGALDMLN-BVFSDNAFSA-N
• XLogP: 21.47
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.26
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile (CID 160501652) is 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile?

The InChIKey is QRVZVLQGALDMLN-BVFSDNAFSA-N. The full InChI is InChI=1S/3C34H29ClF6N6O3/c3*1-7-21(48)46-16(5)12-45(13-17(46)6)30-18-10-20(35)28(22-24(36)23(34(39,40)41)25(37)26(38)31(22)49)44-32(18)47(33(50)19(30)11-42)29-15(4)8-9-43-27(29)14(2)3/h3*7-10,14,16-17,49H,1,12-13H2,2-6H3/t3*16-,17+.

What are the key properties of 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile?

6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2157.26 g/mol, XLogP of 21.47, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 160501652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).