N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C28H30FN7O2 — CID 122474566

About N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474566) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474566
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc3c(cn2)ncn3-c2cccc(F)c2)c(OC)cc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C28H30FN7O2/c1-5-28(37)33-21-12-22(26(38-4)13-24(21)35(3)20-9-10-34(2)16-20)32-27-14-25-23(15-30-27)31-17-36(25)19-8-6-7-18(29)11-19/h5-8,11-15,17,20H,1,9-10,16H2,2-4H3,(H,30,32)(H,33,37)
• InChIKey: MSHVPTSAJOOSDW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
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-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474566) is N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc3c(cn2)ncn3-c2cccc(F)c2)c(OC)cc1N(C)C1CCN(C)C1.

What is the InChIKey of N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is MSHVPTSAJOOSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-5-28(37)33-21-12-22(26(38-4)13-24(21)35(3)20-9-10-34(2)16-20)32-27-14-25-23(15-30-27)31-17-36(25)19-8-6-7-18(29)11-19/h5-8,11-15,17,20H,1,9-10,16H2,2-4H3,(H,30,32)(H,33,37).

What are the key properties of N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 515.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(3-fluorophenyl)imidazo[4,5-c]pyridin-6-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).