N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

C30H22ClFN6O2 — CID 171853326

About N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 171853326) has the molecular formula C30H22ClFN6O2 and a molecular weight of 553.00 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 171853326
• Molecular Formula: C30H22ClFN6O2
• Molecular Weight: 553.00 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1
• InChI: InChI=1S/C30H22ClFN6O2/c1-4-24(39)37-20-8-5-17(6-9-20)28-26(27-29(38(28)3)19(14-33)15-35-30(27)34)18-7-11-23(22(32)13-18)40-25-12-10-21(31)16(2)36-25/h4-13,15H,1H2,2-3H3,(H2,34,35)(H,37,39)
• InChIKey: AJCWDMFBAOKYIW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 118.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (CID 171853326) is N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The InChIKey is AJCWDMFBAOKYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN6O2/c1-4-24(39)37-20-8-5-17(6-9-20)28-26(27-29(38(28)3)19(14-33)15-35-30(27)34)18-7-11-23(22(32)13-18)40-25-12-10-21(31)16(2)36-25/h4-13,15H,1H2,2-3H3,(H2,34,35)(H,37,39).

What are the key properties of N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 553.00 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171853326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).