6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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

C99H83Cl3F12N18O9 — CID 166756043

About 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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 (PubChem CID 166756043) has the molecular formula C99H83Cl3F12N18O9 and a molecular weight of 2003.20 g/mol. Its IUPAC name is 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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.

Molecular Properties

• Compound Name: 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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
• PubChem CID: 166756043
• Molecular Formula: C99H83Cl3F12N18O9
• Molecular Weight: 2003.20 g/mol
• Exact Mass: 2000.55
• IUPAC Name: 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)cc(/C=C\C(=O)N4[C@H](C)CN(c5c(C#N)c(=O)n(-c6c(C)cc(/C=C\C(=O)N7[C@H](C)CN(c8c(C#N)c(=O)n(-c9c(C)ccnc9C(C)C)c9nc(-c%10c(O)c(F)c(F)c(F)c%10F)c(Cl)cc89)C[C@@H]7C)nc6C(C)C)c6nc(-c7c(O)c(F)c(F)c(F)c7F)c(Cl)cc56)C[C@@H]4C)nc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C99H83Cl3F12N18O9/c1-17-61(133)127-44(11)32-124(33-45(127)12)89-53-27-59(101)83(65-68(104)71(107)74(110)77(113)92(65)137)122-95(53)131(98(140)56(89)30-116)86-42(9)24-50(119-80(86)39(4)5)19-21-63(135)129-48(15)36-126(37-49(129)16)90-54-28-60(102)84(66-69(105)72(108)75(111)78(114)93(66)138)123-96(54)132(99(141)57(90)31-117)87-43(10)25-51(120-81(87)40(6)7)18-20-62(134)128-46(13)34-125(35-47(128)14)88-52-26-58(100)82(64-67(103)70(106)73(109)76(112)91(64)136)121-94(52)130(97(139)55(88)29-115)85-41(8)22-23-118-79(85)38(2)3/h17-28,38-40,44-49,136-138H,1,32-37H2,2-16H3/b20-18-,21-19-/t44-,45+,46-,47+,48-,49+
• InChIKey: NSOCWYPVVSYETG-LDEKTKFLSA-N
• XLogP: 18.52
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.20
LogP ≤ 5	18.52
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 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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?

The IUPAC name of 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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 (CID 166756043) is 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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.

What is the SMILES notation for 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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?

The canonical SMILES for 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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 is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)cc(/C=C\C(=O)N4[C@H](C)CN(c5c(C#N)c(=O)n(-c6c(C)cc(/C=C\C(=O)N7[C@H](C)CN(c8c(C#N)c(=O)n(-c9c(C)ccnc9C(C)C)c9nc(-c%10c(O)c(F)c(F)c(F)c%10F)c(Cl)cc89)C[C@@H]7C)nc6C(C)C)c6nc(-c7c(O)c(F)c(F)c(F)c7F)c(Cl)cc56)C[C@@H]4C)nc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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?

The InChIKey is NSOCWYPVVSYETG-LDEKTKFLSA-N. The full InChI is InChI=1S/C99H83Cl3F12N18O9/c1-17-61(133)127-44(11)32-124(33-45(127)12)89-53-27-59(101)83(65-68(104)71(107)74(110)77(113)92(65)137)122-95(53)131(98(140)56(89)30-116)86-42(9)24-50(119-80(86)39(4)5)19-21-63(135)129-48(15)36-126(37-49(129)16)90-54-28-60(102)84(66-69(105)72(108)75(111)78(114)93(66)138)123-96(54)132(99(141)57(90)31-117)87-43(10)25-51(120-81(87)40(6)7)18-20-62(134)128-46(13)34-125(35-47(128)14)88-52-26-58(100)82(64-67(103)70(106)73(109)76(112)91(64)136)121-94(52)130(97(139)55(88)29-115)85-41(8)22-23-118-79(85)38(2)3/h17-28,38-40,44-49,136-138H,1,32-37H2,2-16H3/b20-18-,21-19-/t44-,45+,46-,47+,48-,49+.

What are the key properties of 6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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 has a molecular weight of 2003.20 g/mol, XLogP of 18.52, 17 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)-4-[(Z)-3-[5-[6-chloro-4-[(3R,5S)-4-[(Z)-3-[5-[6-chloro-3-cyano-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-3-cyano-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-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 is sourced from PubChem (CID 166756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).