tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane

C63H55Cl2F5IN13O3 — CID 160605477

About tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane

tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane (PubChem CID 160605477) has the molecular formula C63H55Cl2F5IN13O3 and a molecular weight of 1335.02 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane
• PubChem CID: 160605477
• Molecular Formula: C63H55Cl2F5IN13O3
• Molecular Weight: 1335.02 g/mol
• Exact Mass: 1333.29
• IUPAC Name: tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane
• SMILES: C.CN(CCn1cc(-c2cnc3ccc(I)nc3c2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)nc3c2)cn1.O=C(Nc1cccnc1C#Cc1cc(Cl)ccc1F)C(F)(F)F
• InChI: InChI=1S/C28H22ClFN6.C19H22IN5O2.C15H7ClF4N2O.CH4/c1-31-9-10-36-16-19(15-34-36)18-12-26-24(33-14-18)6-7-25(35-26)27-22(11-17-3-2-8-32-28(17)27)21-13-20(29)4-5-23(21)30;1-19(2,3)27-18(26)24(4)7-8-25-12-14(11-22-25)13-9-16-15(21-10-13)5-6-17(20)23-16;16-10-4-5-11(17)9(8-10)3-6-12-13(2-1-7-21-12)22-14(23)15(18,19)20;/h2-8,12-16,31H,9-11H2,1H3;5-6,9-12H,7-8H2,1-4H3;1-2,4-5,7-8H,(H,22,23);1H4
• InChIKey: REUUWQJFRPTNTA-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 183.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.02
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane?

The IUPAC name of tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane (CID 160605477) is tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane.

What is the SMILES notation for tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane?

The canonical SMILES for tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane is C.CN(CCn1cc(-c2cnc3ccc(I)nc3c2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)nc3c2)cn1.O=C(Nc1cccnc1C#Cc1cc(Cl)ccc1F)C(F)(F)F.

What is the InChIKey of tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane?

The InChIKey is REUUWQJFRPTNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6.C19H22IN5O2.C15H7ClF4N2O.CH4/c1-31-9-10-36-16-19(15-34-36)18-12-26-24(33-14-18)6-7-25(35-26)27-22(11-17-3-2-8-32-28(17)27)21-13-20(29)4-5-23(21)30;1-19(2,3)27-18(26)24(4)7-8-25-12-14(11-22-25)13-9-16-15(21-10-13)5-6-17(20)23-16;16-10-4-5-11(17)9(8-10)3-6-12-13(2-1-7-21-12)22-14(23)15(18,19)20;/h2-8,12-16,31H,9-11H2,1H3;5-6,9-12H,7-8H2,1-4H3;1-2,4-5,7-8H,(H,22,23);1H4.

What are the key properties of tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane?

tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane has a molecular weight of 1335.02 g/mol, XLogP of 13.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane is sourced from PubChem (CID 160605477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).