1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C119H119Cl4F4N17O7 — CID 158609451

About 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158609451) has the molecular formula C119H119Cl4F4N17O7 and a molecular weight of 2117.18 g/mol. Its IUPAC name is 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158609451
• Molecular Formula: C119H119Cl4F4N17O7
• Molecular Weight: 2117.18 g/mol
• Exact Mass: 2113.82
• IUPAC Name: 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H37ClFN5O.C32H32ClFN4O2.C30H28ClFN4O2.C23H22ClFN4O2/c1-7-30(42)40-16-17-41(22(4)19-40)34-26-18-27(35)32(25-14-10-11-15-28(25)36)38-33(26)31(29(37-34)20-39(5)6)24-13-9-8-12-23(24)21(2)3;1-5-28(40)37-14-15-38(20(4)17-37)32-24-16-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(18-39)35-32)22-11-7-6-10-21(22)19(2)3;1-5-25(37)35-14-15-36(19(3)17-35)29-22-16-23(31)27(21-12-8-9-13-24(21)32)33-28(22)26(30(34-29)38-4)20-11-7-6-10-18(20)2;1-3-21(31)28-8-9-29(14(2)12-28)23-17-11-18(24)22(16-6-4-5-7-19(16)25)27-20(17)10-15(13-30)26-23/h7-15,18,21-22H,1,16-17,19-20H2,2-6H3;5-13,16,19-20,39H,1,14-15,17-18H2,2-4H3;5-13,16,19H,1,14-15,17H2,2-4H3;3-7,10-11,14,30H,1,8-9,12-13H2,2H3/t22-;20-;19-;14-/m0000/s1
• InChIKey: HWQMTBQEBSMRQL-OZKIONIPSA-N
• XLogP: 23.86
• TPSA: 250.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.18
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 158609451) is 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is HWQMTBQEBSMRQL-OZKIONIPSA-N. The full InChI is InChI=1S/C34H37ClFN5O.C32H32ClFN4O2.C30H28ClFN4O2.C23H22ClFN4O2/c1-7-30(42)40-16-17-41(22(4)19-40)34-26-18-27(35)32(25-14-10-11-15-28(25)36)38-33(26)31(29(37-34)20-39(5)6)24-13-9-8-12-23(24)21(2)3;1-5-28(40)37-14-15-38(20(4)17-37)32-24-16-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(18-39)35-32)22-11-7-6-10-21(22)19(2)3;1-5-25(37)35-14-15-36(19(3)17-35)29-22-16-23(31)27(21-12-8-9-13-24(21)32)33-28(22)26(30(34-29)38-4)20-11-7-6-10-18(20)2;1-3-21(31)28-8-9-29(14(2)12-28)23-17-11-18(24)22(16-6-4-5-7-19(16)25)27-20(17)10-15(13-30)26-23/h7-15,18,21-22H,1,16-17,19-20H2,2-6H3;5-13,16,19-20,39H,1,14-15,17-18H2,2-4H3;5-13,16,19H,1,14-15,17H2,2-4H3;3-7,10-11,14,30H,1,8-9,12-13H2,2H3/t22-;20-;19-;14-/m0000/s1.

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

1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2117.18 g/mol, XLogP of 23.86, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).