N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide

C35H27F3N8O2 — CID 176947939

About N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide (PubChem CID 176947939) has the molecular formula C35H27F3N8O2 and a molecular weight of 648.65 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide
• PubChem CID: 176947939
• Molecular Formula: C35H27F3N8O2
• Molecular Weight: 648.65 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide
• SMILES: N/C(=C\C(=O)Nc1cccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C35H27F3N8O2/c36-35(37,38)29(39)19-30(47)43-24-9-4-8-23(18-24)34(48)42-20-21-11-13-25(14-12-21)46-32(26-10-5-17-41-31(26)40)45-28-16-15-27(44-33(28)46)22-6-2-1-3-7-22/h1-19H,20,39H2,(H2,40,41)(H,42,48)(H,43,47)/b29-19-
• InChIKey: ZMHGGJMTIKEKFP-CEUNXORHSA-N
• XLogP: 6.01
• TPSA: 153.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide?

The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide (CID 176947939) is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide?

The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide is N/C(=C\C(=O)Nc1cccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c1)C(F)(F)F.

What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide?

The InChIKey is ZMHGGJMTIKEKFP-CEUNXORHSA-N. The full InChI is InChI=1S/C35H27F3N8O2/c36-35(37,38)29(39)19-30(47)43-24-9-4-8-23(18-24)34(48)42-20-21-11-13-25(14-12-21)46-32(26-10-5-17-41-31(26)40)45-28-16-15-27(44-33(28)46)22-6-2-1-3-7-22/h1-19H,20,39H2,(H2,40,41)(H,42,48)(H,43,47)/b29-19-.

What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide?

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide has a molecular weight of 648.65 g/mol, XLogP of 6.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide is sourced from PubChem (CID 176947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).