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

C29H20ClF2N7O2 — CID 171617799

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

N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide (PubChem CID 171617799) has the molecular formula C29H20ClF2N7O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617799
• Molecular Formula: C29H20ClF2N7O2
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.13
• IUPAC Name: N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C29H20ClF2N7O2/c1-14(31)28(40)38-18-6-9-20(22(32)10-18)26-23(24-25(39(26)3)17(11-33)12-35-27(24)34)16-4-7-19(8-5-16)41-29-36-13-21(30)15(2)37-29/h4-10,12-13H,1H2,2-3H3,(H2,34,35)(H,38,40)
• InChIKey: MGSXIAICMATCQQ-UHFFFAOYSA-N
• XLogP: 6.47
• 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	571.98
LogP ≤ 5	6.47
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-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide (CID 171617799) is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1.

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

The InChIKey is MGSXIAICMATCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N7O2/c1-14(31)28(40)38-18-6-9-20(22(32)10-18)26-23(24-25(39(26)3)17(11-33)12-35-27(24)34)16-4-7-19(8-5-16)41-29-36-13-21(30)15(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-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide has a molecular weight of 571.98 g/mol, XLogP of 6.47, 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-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxyphenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).