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

C99H81Cl3F18N18O9 — CID 157094660

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-[2,4,5-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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile (PubChem CID 157094660) has the molecular formula C99H81Cl3F18N18O9 and a molecular weight of 2115.18 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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 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: 157094660
• Molecular Formula: C99H81Cl3F18N18O9
• Molecular Weight: 2115.18 g/mol
• Exact Mass: 2112.52
• IUPAC Name: 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
• SMILES: 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(C(F)(F)F)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/3C33H27ClF6N6O3/c3*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/h3*6-8,11,14,16,48H,1,9-10,13H2,2-5H3/t3*16-/m111/s1
• InChIKey: AFBJFSPTQKHNSE-PKHWRXNESA-N
• XLogP: 20.31
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.18
LogP ≤ 5	20.31
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-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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile (CID 157094660) 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-[2,4,5-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-[2,4,5-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-[2,4,5-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(C(F)(F)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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile?

The InChIKey is AFBJFSPTQKHNSE-PKHWRXNESA-N. The full InChI is InChI=1S/3C33H27ClF6N6O3/c3*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/h3*6-8,11,14,16,48H,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-[2,4,5-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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2115.18 g/mol, XLogP of 20.31, 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-[2,4,5-trifluoro-6-hydroxy-3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 157094660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).