N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide

C30H27N7O2 — CID 171617421

About N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide

N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide (PubChem CID 171617421) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide
• PubChem CID: 171617421
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(C)c1
• InChI: InChI=1S/C30H27N7O2/c1-5-24(38)33-16-19-6-11-23(18(2)14-19)29-26(27-28(37(29)4)21(15-31)17-34-30(27)32)20-7-9-22(10-8-20)39-25-12-13-36(3)35-25/h5-14,17H,1,16H2,2-4H3,(H2,32,34)(H,33,38)
• InChIKey: JBFQENJJEBAECX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.00
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-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide (CID 171617421) is N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(C)c1.

What is the InChIKey of N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide?

The InChIKey is JBFQENJJEBAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-5-24(38)33-16-19-6-11-23(18(2)14-19)29-26(27-28(37(29)4)21(15-31)17-34-30(27)32)20-7-9-22(10-8-20)39-25-12-13-36(3)35-25/h5-14,17H,1,16H2,2-4H3,(H2,32,34)(H,33,38).

What are the key properties of N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide?

N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide has a molecular weight of 517.59 g/mol, XLogP of 5.00, 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-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 171617421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).