N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

C29H20F3N7O2 — CID 171617422

About N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 171617422) has the molecular formula C29H20F3N7O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 171617422
• Molecular Formula: C29H20F3N7O2
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4ncc(F)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1
• InChI: InChI=1S/C29H20F3N7O2/c1-4-22(40)38-18-7-5-15(6-8-18)25-23(24-26(39(25)3)17(11-33)12-35-28(24)34)16-9-19(30)27(20(31)10-16)41-29-36-13-21(32)14(2)37-29/h4-10,12-13H,1H2,2-3H3,(H2,34,35)(H,38,40)
• InChIKey: SKXPBTWALXNXOR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.79
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-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (CID 171617422) is N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4ncc(F)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The InChIKey is SKXPBTWALXNXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N7O2/c1-4-22(40)38-18-7-5-15(6-8-18)25-23(24-26(39(25)3)17(11-33)12-35-28(24)34)16-9-19(30)27(20(31)10-16)41-29-36-13-21(32)14(2)37-29/h4-10,12-13H,1H2,2-3H3,(H2,34,35)(H,38,40).

What are the key properties of N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 555.52 g/mol, XLogP of 5.79, 6 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-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).