2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

C35H30F3N5O3 — CID 126611405

About 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 126611405) has the molecular formula C35H30F3N5O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 126611405
• Molecular Formula: C35H30F3N5O3
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.23
• IUPAC Name: 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
• SMILES: Nc1ccc(C2CC2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C35H30F3N5O3/c36-25-5-1-20(2-6-25)28-15-23(30-7-3-22(18-40-30)34(45)43-11-9-35(37,38)10-12-43)13-24-14-26(46-32(24)28)19-42-33(44)29-16-27(29)21-4-8-31(39)41-17-21/h1-8,13-15,17-18,27,29H,9-12,16,19H2,(H2,39,41)(H,42,44)
• InChIKey: KCHNXCWBZBLWFK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (CID 126611405) is 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is Nc1ccc(C2CC2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.

What is the InChIKey of 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?

The InChIKey is KCHNXCWBZBLWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O3/c36-25-5-1-20(2-6-25)28-15-23(30-7-3-22(18-40-30)34(45)43-11-9-35(37,38)10-12-43)13-24-14-26(46-32(24)28)19-42-33(44)29-16-27(29)21-4-8-31(39)41-17-21/h1-8,13-15,17-18,27,29H,9-12,16,19H2,(H2,39,41)(H,42,44).

What are the key properties of 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?

2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 625.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).