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

C30H22F3N7O2 — CID 171617789

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

N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide (PubChem CID 171617789) has the molecular formula C30H22F3N7O2 and a molecular weight of 569.55 g/mol. Its IUPAC name is N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide
• PubChem CID: 171617789
• Molecular Formula: C30H22F3N7O2
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2c(-c3cc(F)c(Oc4nccc(C)n4)cc3F)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C30H22F3N7O2/c1-4-24(41)37-13-16-5-6-18(20(31)9-16)28-25(26-27(40(28)3)17(12-34)14-38-29(26)35)19-10-22(33)23(11-21(19)32)42-30-36-8-7-15(2)39-30/h4-11,14H,1,13H2,2-3H3,(H2,35,38)(H,37,41)
• InChIKey: DYWDDDIGFJXQNY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.47
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-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide (CID 171617789) is N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide.

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

The canonical SMILES for N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2c(-c3cc(F)c(Oc4nccc(C)n4)cc3F)c3c(N)ncc(C#N)c3n2C)c(F)c1.

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

The InChIKey is DYWDDDIGFJXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N7O2/c1-4-24(41)37-13-16-5-6-18(20(31)9-16)28-25(26-27(40(28)3)17(12-34)14-38-29(26)35)19-10-22(33)23(11-21(19)32)42-30-36-8-7-15(2)39-30/h4-11,14H,1,13H2,2-3H3,(H2,35,38)(H,37,41).

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

N-[[4-[4-amino-7-cyano-3-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide has a molecular weight of 569.55 g/mol, XLogP of 5.47, 7 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-[2,5-difluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]methyl]prop-2-enamide is sourced from PubChem (CID 171617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).