bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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

C100H87Cl3F14N18O9 — CID 165107479

About bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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

bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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 165107479) has the molecular formula C100H87Cl3F14N18O9 and a molecular weight of 2057.24 g/mol. Its IUPAC name is bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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.

Molecular Properties

• Compound Name: bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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: 165107479
• Molecular Formula: C100H87Cl3F14N18O9
• Molecular Weight: 2057.24 g/mol
• Exact Mass: 2054.57
• IUPAC Name: bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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
• 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(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(F)c4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C34H29ClF6N6O3.2C33H29ClF4N6O3/c1-7-21(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;2*1-7-21(45)43-16(5)12-42(13-17(43)6)30-18-10-20(34)28(22-23(35)24(36)25(37)26(38)31(22)46)41-32(18)44(33(47)19(30)11-39)29-15(4)8-9-40-27(29)14(2)3/h7-10,14,16-17,49H,1,12-13H2,2-6H3;2*7-10,14,16-17,46H,1,12-13H2,2-6H3/t3*16-,17+
• InChIKey: ZJQPTZJXWMGEDQ-BVFSDNAFSA-N
• XLogP: 19.71
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.24
LogP ≤ 5	19.71
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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?

The IUPAC name of bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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 (CID 165107479) is bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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.

What is the SMILES notation for bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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?

The canonical SMILES for bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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 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(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(F)c4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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?

The InChIKey is ZJQPTZJXWMGEDQ-BVFSDNAFSA-N. The full InChI is InChI=1S/C34H29ClF6N6O3.2C33H29ClF4N6O3/c1-7-21(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;2*1-7-21(45)43-16(5)12-42(13-17(43)6)30-18-10-20(34)28(22-23(35)24(36)25(37)26(38)31(22)46)41-32(18)44(33(47)19(30)11-39)29-15(4)8-9-40-27(29)14(2)3/h7-10,14,16-17,49H,1,12-13H2,2-6H3;2*7-10,14,16-17,46H,1,12-13H2,2-6H3/t3*16-,17+.

What are the key properties of bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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?

bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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 2057.24 g/mol, XLogP of 19.71, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-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 is sourced from PubChem (CID 165107479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).