3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H23F3N6O3 — CID 123229821

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123229821) has the molecular formula C30H23F3N6O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123229821
• Molecular Formula: C30H23F3N6O3
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.18
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5ccccn5)cc4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C30H23F3N6O3/c31-30(32,33)24-15-21(19-6-8-20(9-7-19)29(41)39-38-26-3-1-2-12-35-26)13-22-14-23(42-28(22)24)17-37-27(40)11-5-18-4-10-25(34)36-16-18/h1-16H,17H2,(H2,34,36)(H,35,38)(H,37,40)(H,39,41)
• InChIKey: JPIBPPFESNYMIZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 135.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123229821) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5ccccn5)cc4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is JPIBPPFESNYMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O3/c31-30(32,33)24-15-21(19-6-8-20(9-7-19)29(41)39-38-26-3-1-2-12-35-26)13-22-14-23(42-28(22)24)17-37-27(40)11-5-18-4-10-25(34)36-16-18/h1-16H,17H2,(H2,34,36)(H,35,38)(H,37,40)(H,39,41).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 572.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123229821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).