tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide

C60H72Cl2F2N10O5 — CID 158063797

About tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide

tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide (PubChem CID 158063797) has the molecular formula C60H72Cl2F2N10O5 and a molecular weight of 1122.20 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide
• PubChem CID: 158063797
• Molecular Formula: C60H72Cl2F2N10O5
• Molecular Weight: 1122.20 g/mol
• Exact Mass: 1120.50
• IUPAC Name: tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(C)c(C(=O)N(C(C)C)C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C31H39ClFN5O3.C29H33ClFN5O2/c1-18(2)38(19(3)4)29(39)25-20(5)34-28(36-13-15-37(16-14-36)30(40)41-31(6,7)8)22-17-23(32)26(35-27(22)25)21-11-9-10-12-24(21)33;1-7-24(37)34-12-14-35(15-13-34)28-21-16-22(30)26(20-10-8-9-11-23(20)31)33-27(21)25(19(6)32-28)29(38)36(17(2)3)18(4)5/h9-12,17-19H,13-16H2,1-8H3;7-11,16-18H,1,12-15H2,2-6H3
• InChIKey: FKZBNRLEHPIBHA-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 148.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.20
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The IUPAC name of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide (CID 158063797) is tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide is C=CC(=O)N1CCN(c2nc(C)c(C(=O)N(C(C)C)C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The InChIKey is FKZBNRLEHPIBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN5O3.C29H33ClFN5O2/c1-18(2)38(19(3)4)29(39)25-20(5)34-28(36-13-15-37(16-14-36)30(40)41-31(6,7)8)22-17-23(32)26(35-27(22)25)21-11-9-10-12-24(21)33;1-7-24(37)34-12-14-35(15-13-34)28-21-16-22(30)26(20-10-8-9-11-23(20)31)33-27(21)25(19(6)32-28)29(38)36(17(2)3)18(4)5/h9-12,17-19H,13-16H2,1-8H3;7-11,16-18H,1,12-15H2,2-6H3.

What are the key properties of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide has a molecular weight of 1122.20 g/mol, XLogP of 12.21, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 158063797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).