2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C30H21ClF2N4O3 — CID 69375426

About 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 69375426) has the molecular formula C30H21ClF2N4O3 and a molecular weight of 558.97 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• PubChem CID: 69375426
• Molecular Formula: C30H21ClF2N4O3
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.13
• IUPAC Name: 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• SMILES: NC(=O)C(=Cc1c[nH]c2nc(NC(=O)Cc3ccc(-c4ccc(F)c(F)c4)cc3)ccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C30H21ClF2N4O3/c31-23-13-19(6-9-26(23)38)22(29(34)40)12-20-15-35-30-21(20)7-10-27(37-30)36-28(39)11-16-1-3-17(4-2-16)18-5-8-24(32)25(33)14-18/h1-10,12-15,38H,11H2,(H2,34,40)(H2,35,36,37,39)
• InChIKey: XOXWMSNACMMEDB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 121.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 69375426) is 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C(=Cc1c[nH]c2nc(NC(=O)Cc3ccc(-c4ccc(F)c(F)c4)cc3)ccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The InChIKey is XOXWMSNACMMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N4O3/c31-23-13-19(6-9-26(23)38)22(29(34)40)12-20-15-35-30-21(20)7-10-27(37-30)36-28(39)11-16-1-3-17(4-2-16)18-5-8-24(32)25(33)14-18/h1-10,12-15,38H,11H2,(H2,34,40)(H2,35,36,37,39).

What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 558.97 g/mol, XLogP of 6.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-hydroxyphenyl)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 69375426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).