N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide

C31H30FN5O2 — CID 171853364

About N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 171853364) has the molecular formula C31H30FN5O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 171853364
• Molecular Formula: C31H30FN5O2
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C31H30FN5O2/c1-18(2)31(38)36-21-11-14-24(25(32)15-21)29-26(27-28(37(29)3)20(16-33)17-35-30(27)34)19-9-12-23(13-10-19)39-22-7-5-4-6-8-22/h9-15,17,22H,1,4-8H2,2-3H3,(H2,34,35)(H,36,38)
• InChIKey: LSKKLFVMCGPMHZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 105.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 171853364) is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1.

What is the InChIKey of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The InChIKey is LSKKLFVMCGPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2/c1-18(2)31(38)36-21-11-14-24(25(32)15-21)29-26(27-28(37(29)3)20(16-33)17-35-30(27)34)19-9-12-23(13-10-19)39-22-7-5-4-6-8-22/h9-15,17,22H,1,4-8H2,2-3H3,(H2,34,35)(H,36,38).

What are the key properties of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 523.61 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).