4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide

C27H21F3N6O3 — CID 175592511

IUPAC4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2[nH]c3c(C#N)cnc(N)c3c2-c2ccc(C(=O)NC(F)C(F)F)c(OC)c2)cc1
InChIInChI=1S/C27H21F3N6O3/c1-3-19(37)34-16-7-4-13(5-8-16)22-20(21-23(35-22)15(11-31)12-33-26(21)32)14-6-9-17(18(10-14)39-2)27(38)36-25(30)24(28)29/h3-10,12,24-25,35H,1H2,2H3,(H2,32,33)(H,34,37)(H,36,38)
InChIKeySXBDBORXSPYOAA-UHFFFAOYSA-N
MW534.50 g/mol
LogP4.77
Rot. Bonds8

About 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide

4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide (PubChem CID 175592511) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
PubChem CID175592511
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2[nH]c3c(C#N)cnc(N)c3c2-c2ccc(C(=O)NC(F)C(F)F)c(OC)c2)cc1
InChIInChI=1S/C27H21F3N6O3/c1-3-19(37)34-16-7-4-13(5-8-16)22-20(21-23(35-22)15(11-31)12-33-26(21)32)14-6-9-17(18(10-14)39-2)27(38)36-25(30)24(28)29/h3-10,12,24-25,35H,1H2,2H3,(H2,32,33)(H,34,37)(H,36,38)
InChIKeySXBDBORXSPYOAA-UHFFFAOYSA-N
XLogP4.77
TPSA145.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide (CID 175592511) is 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide is C=CC(=O)Nc1ccc(-c2[nH]c3c(C#N)cnc(N)c3c2-c2ccc(C(=O)NC(F)C(F)F)c(OC)c2)cc1.
What is the InChIKey of 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide?
The InChIKey is SXBDBORXSPYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c1-3-19(37)34-16-7-4-13(5-8-16)22-20(21-23(35-22)15(11-31)12-33-26(21)32)14-6-9-17(18(10-14)39-2)27(38)36-25(30)24(28)29/h3-10,12,24-25,35H,1H2,2H3,(H2,32,33)(H,34,37)(H,36,38).
What are the key properties of 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide?
4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide has a molecular weight of 534.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 175592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).