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

C31H29F2N5O2 — CID 171853171

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

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 171853171) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-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-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 171853171
• Molecular Formula: C31H29F2N5O2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C31H29F2N5O2/c1-17(2)31(39)37-20-10-11-22(23(32)14-20)29-26(27-28(38(29)3)19(15-34)16-36-30(27)35)18-9-12-25(24(33)13-18)40-21-7-5-4-6-8-21/h9-14,16,21H,1,4-8H2,2-3H3,(H2,35,36)(H,37,39)
• InChIKey: IUSVABZMHUTXPK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 105.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	6.87
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-cyclohexyloxy-3-fluorophenyl)-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-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 171853171) is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-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-cyclohexyloxy-3-fluorophenyl)-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-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(F)c1.

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

The InChIKey is IUSVABZMHUTXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-17(2)31(39)37-20-10-11-22(23(32)14-20)29-26(27-28(38(29)3)19(15-34)16-36-30(27)35)18-9-12-25(24(33)13-18)40-21-7-5-4-6-8-21/h9-14,16,21H,1,4-8H2,2-3H3,(H2,35,36)(H,37,39).

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

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 541.60 g/mol, XLogP of 6.87, 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-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).