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

C98H81Cl3F16N18O9 — CID 158697649

IUPAC6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)
SMILESC=CC(=O)N1CCN(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)N1CCN(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)N1CCN(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
InChIInChI=1S/2C33H27ClF6N6O3.C32H27ClF4N6O3/c2*1-6-20(47)45-10-9-44(13-16(45)5)29-17-11-19(34)27(21-23(35)22(33(38,39)40)24(36)25(37)30(21)48)43-31(17)46(32(49)18(29)12-41)28-15(4)7-8-42-26(28)14(2)3;1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)23(35)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h2*6-8,11,14,16,48H,1,9-10,13H2,2-5H3;6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t3*16-/m111/s1
InChIKeyIHDKQXLVZQIRPM-PKHWRXNESA-N
MW2065.17 g/mol
LogP19.43
Rot. Bonds15

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

6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) (PubChem CID 158697649) has the molecular formula C98H81Cl3F16N18O9 and a molecular weight of 2065.17 g/mol. Its IUPAC name is 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile).

Molecular Properties

Compound Name6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)
PubChem CID158697649
Molecular FormulaC98H81Cl3F16N18O9
Molecular Weight2065.17 g/mol
Exact Mass2062.52
IUPAC Name6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)
SMILESC=CC(=O)N1CCN(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)N1CCN(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)N1CCN(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
InChIInChI=1S/2C33H27ClF6N6O3.C32H27ClF4N6O3/c2*1-6-20(47)45-10-9-44(13-16(45)5)29-17-11-19(34)27(21-23(35)22(33(38,39)40)24(36)25(37)30(21)48)43-31(17)46(32(49)18(29)12-41)28-15(4)7-8-42-26(28)14(2)3;1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)23(35)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h2*6-8,11,14,16,48H,1,9-10,13H2,2-5H3;6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t3*16-/m111/s1
InChIKeyIHDKQXLVZQIRPM-PKHWRXNESA-N
XLogP19.43
TPSA346.05 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002065.17
LogP ≤ 519.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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'}

Analyze 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) with MolForge

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Related Compounds

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 140956840
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235786
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235944
Dupert
CID 156732294
4-((2S,5R,M)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461122
(M)-4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461128
(M)-6-Chloro-7-(4,5-difluoro-2-hydroxy-phenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292622
(M)-2-[4-[6-Chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoyl-piperazin-2-yl]acetonitrile
CID 153292698
6-Chloro-1-(2,4-diisopropyl-3-pyridyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluoro-6-hydroxy-phenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292711
Fulzerasib
CID 167713279
(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 156316612
(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 164884318

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)?
The IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) (CID 158697649) is 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)?
The canonical SMILES for 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) is C=CC(=O)N1CCN(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)N1CCN(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)N1CCN(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 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)?
The InChIKey is IHDKQXLVZQIRPM-PKHWRXNESA-N. The full InChI is InChI=1S/2C33H27ClF6N6O3.C32H27ClF4N6O3/c2*1-6-20(47)45-10-9-44(13-16(45)5)29-17-11-19(34)27(21-23(35)22(33(38,39)40)24(36)25(37)30(21)48)43-31(17)46(32(49)18(29)12-41)28-15(4)7-8-42-26(28)14(2)3;1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)23(35)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h2*6-8,11,14,16,48H,1,9-10,13H2,2-5H3;6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t3*16-/m111/s1.
What are the key properties of 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile)?
6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) has a molecular weight of 2065.17 g/mol, XLogP of 19.43, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile;bis(6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile) is sourced from PubChem (CID 158697649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).