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

C30H22F2N4O2 — CID 18400685

IUPAC(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2nc(NC(=O)Cc3ccc(-c4ccc(F)c(F)c4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C30H22F2N4O2/c31-25-12-10-21(16-26(25)32)19-8-6-18(7-9-19)14-28(37)35-27-13-11-23-22(17-34-30(23)36-27)15-24(29(33)38)20-4-2-1-3-5-20/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b24-15+
InChIKeyZHNHWQMFYCBBJS-BUVRLJJBSA-N
MW508.53 g/mol
LogP5.72
Rot. Bonds7

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

(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 18400685) has the molecular formula C30H22F2N4O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID18400685
Molecular FormulaC30H22F2N4O2
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Name(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2nc(NC(=O)Cc3ccc(-c4ccc(F)c(F)c4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C30H22F2N4O2/c31-25-12-10-21(16-26(25)32)19-8-6-18(7-9-19)14-28(37)35-27-13-11-23-22(17-34-30(23)36-27)15-24(29(33)38)20-4-2-1-3-5-20/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b24-15+
InChIKeyZHNHWQMFYCBBJS-BUVRLJJBSA-N
XLogP5.72
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

Y-39983
CID 11507964
PF-Akt400
CID 25061501
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 69990516
2-(cyclohexylamino)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4(3H)-one
CID 135962806
2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962807
2-anilino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4(3H)-one
CID 135962808

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 18400685) is (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)/C(=C/c1c[nH]c2nc(NC(=O)Cc3ccc(-c4ccc(F)c(F)c4)cc3)ccc12)c1ccccc1.
What is the InChIKey of (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is ZHNHWQMFYCBBJS-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H22F2N4O2/c31-25-12-10-21(16-26(25)32)19-8-6-18(7-9-19)14-28(37)35-27-13-11-23-22(17-34-30(23)36-27)15-24(29(33)38)20-4-2-1-3-5-20/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b24-15+.
What are the key properties of (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 508.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 18400685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).