1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile

C₁₂₃H₁₁₆Cl₄F₄N₁₈O₄ — CID 158712214

About 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile

1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile (PubChem CID 158712214) has the molecular formula C₁₂₃H₁₁₆Cl₄F₄N₁₈O₄ and a molecular weight of 2128.21 g/mol. Its IUPAC name is 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile
• PubChem CID: 158712214
• Molecular Formula: C₁₂₃H₁₁₆Cl₄F₄N₁₈O₄
• Molecular Weight: 2128.21 g/mol
• Exact Mass: 2124.81
• IUPAC Name: 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(C#N)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(N)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN4O.C31H27ClFN5O.C31H30ClFN4O.C29H27ClFN5O/c1-6-28(39)37-15-16-38(20(4)18-37)32-25-17-26(33)30(24-13-9-10-14-27(24)34)36-31(25)29(21(5)35-32)23-12-8-7-11-22(23)19(2)3;1-4-27(39)37-13-15-38(16-14-37)31-23-17-24(32)29(22-11-7-8-12-25(22)33)36-30(23)28(26(18-34)35-31)21-10-6-5-9-20(21)19(2)3;1-5-27(38)36-14-16-37(17-15-36)31-24-18-25(32)29(23-12-8-9-13-26(23)33)35-30(24)28(20(4)34-31)22-11-7-6-10-21(22)19(2)3;1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2/h6-14,17,19-20H,1,15-16,18H2,2-5H3;4-12,17,19H,1,13-16H2,2-3H3;5-13,18-19H,1,14-17H2,2-4H3;4-12,15,18H,1,13-14,16H2,2-3H3,(H2,32,34)/t20-;;;18-/m0..0/s1
• InChIKey: IIWGRXBFZIVCPA-MIBKJQBQSA-N
• XLogP: 26.89
• TPSA: 247.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.21
LogP ≤ 5	26.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?

The IUPAC name of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile (CID 158712214) is 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile.

What is the SMILES notation for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?

The canonical SMILES for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile is C=CC(=O)N1CCN(c2nc(C#N)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(N)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?

The InChIKey is IIWGRXBFZIVCPA-MIBKJQBQSA-N. The full InChI is InChI=1S/C32H32ClFN4O.C31H27ClFN5O.C31H30ClFN4O.C29H27ClFN5O/c1-6-28(39)37-15-16-38(20(4)18-37)32-25-17-26(33)30(24-13-9-10-14-27(24)34)36-31(25)29(21(5)35-32)23-12-8-7-11-22(23)19(2)3;1-4-27(39)37-13-15-38(16-14-37)31-23-17-24(32)29(22-11-7-8-12-25(22)33)36-30(23)28(26(18-34)35-31)21-10-6-5-9-20(21)19(2)3;1-5-27(38)36-14-16-37(17-15-36)31-24-18-25(32)29(23-12-8-9-13-26(23)33)35-30(24)28(20(4)34-31)22-11-7-6-10-21(22)19(2)3;1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2/h6-14,17,19-20H,1,15-16,18H2,2-5H3;4-12,17,19H,1,13-16H2,2-3H3;5-13,18-19H,1,14-17H2,2-4H3;4-12,15,18H,1,13-14,16H2,2-3H3,(H2,32,34)/t20-;;;18-/m0..0/s1.

What are the key properties of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?

1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile has a molecular weight of 2128.21 g/mol, XLogP of 26.89, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[3-chloro-2-(2-fluorophenyl)-7-methyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile is sourced from PubChem (CID 158712214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158712214 — identifiers, structure, computed properties (public domain)

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