4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C33H29F4N5O4 — CID 172609890

About 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172609890) has the molecular formula C33H29F4N5O4 and a molecular weight of 635.62 g/mol. Its IUPAC name is 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172609890
• Molecular Formula: C33H29F4N5O4
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.22
• IUPAC Name: 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)c3c(N)ncc(C#CCOC4CC4)c3n2C)cc1
• InChI: InChI=1S/C33H29F4N5O4/c1-18(34)31(43)41-22-9-6-19(7-10-22)28-26(20-8-13-24(25(15-20)45-3)32(44)40-17-33(35,36)37)27-29(42(28)2)21(16-39-30(27)38)5-4-14-46-23-11-12-23/h6-10,13,15-16,23H,1,11-12,14,17H2,2-3H3,(H2,38,39)(H,40,44)(H,41,43)
• InChIKey: XHOJWFHFPBNCIG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 172609890) is 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)c3c(N)ncc(C#CCOC4CC4)c3n2C)cc1.

What is the InChIKey of 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is XHOJWFHFPBNCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5O4/c1-18(34)31(43)41-22-9-6-19(7-10-22)28-26(20-8-13-24(25(15-20)45-3)32(44)40-17-33(35,36)37)27-29(42(28)2)21(16-39-30(27)38)5-4-14-46-23-11-12-23/h6-10,13,15-16,23H,1,11-12,14,17H2,2-3H3,(H2,38,39)(H,40,44)(H,41,43).

What are the key properties of 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 635.62 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-(3-cyclopropyloxyprop-1-ynyl)-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172609890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).