N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide

C31H25ClFN7O2 — CID 171853328

About N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide (PubChem CID 171853328) has the molecular formula C31H25ClFN7O2 and a molecular weight of 582.04 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• PubChem CID: 171853328
• Molecular Formula: C31H25ClFN7O2
• Molecular Weight: 582.04 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2CCF)c(Cl)c1
• InChI: InChI=1S/C31H25ClFN7O2/c1-17(2)30(41)39-21-6-9-23(24(32)14-21)28-25(26-27(40(28)13-11-33)20(15-34)16-37-29(26)35)19-4-7-22(8-5-19)42-31-36-12-10-18(3)38-31/h4-10,12,14,16H,1,11,13H2,2-3H3,(H2,35,37)(H,39,41)
• InChIKey: HRMOATXPRWKYLZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.04
LogP ≤ 5	6.85
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-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide (CID 171853328) is N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2CCF)c(Cl)c1.

What is the InChIKey of N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The InChIKey is HRMOATXPRWKYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN7O2/c1-17(2)30(41)39-21-6-9-23(24(32)14-21)28-25(26-27(40(28)13-11-33)20(15-34)16-37-29(26)35)19-4-7-22(8-5-19)42-31-36-12-10-18(3)38-31/h4-10,12,14,16H,1,11,13H2,2-3H3,(H2,35,37)(H,39,41).

What are the key properties of N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide has a molecular weight of 582.04 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-cyano-1-(2-fluoroethyl)-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).