(E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C30H22F2N4O2 — CID 18400616

IUPAC(E)-3-[6-[[2-[4-(2,5-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(-c4cc(F)ccc4F)cc3)ccc12)c1ccccc1
InChIInChI=1S/C30H22F2N4O2/c31-22-10-12-26(32)24(16-22)20-8-6-18(7-9-20)14-28(37)35-27-13-11-23-21(17-34-30(23)36-27)15-25(29(33)38)19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b25-15+
InChIKeyLXRONMVAQKMSFY-MFKUBSTISA-N
MW508.53 g/mol
LogP5.72
Rot. Bonds7

About (E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

(E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 18400616) has the molecular formula C30H22F2N4O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is (E)-3-[6-[[2-[4-(2,5-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-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID18400616
Molecular FormulaC30H22F2N4O2
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Name(E)-3-[6-[[2-[4-(2,5-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(-c4cc(F)ccc4F)cc3)ccc12)c1ccccc1
InChIInChI=1S/C30H22F2N4O2/c31-22-10-12-26(32)24(16-22)20-8-6-18(7-9-20)14-28(37)35-27-13-11-23-21(17-34-30(23)36-27)15-25(29(33)38)19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b25-15+
InChIKeyLXRONMVAQKMSFY-MFKUBSTISA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-[4-(2,5-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-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 18400616) is (E)-3-[6-[[2-[4-(2,5-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-(2,5-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-(2,5-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(-c4cc(F)ccc4F)cc3)ccc12)c1ccccc1.
What is the InChIKey of (E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is LXRONMVAQKMSFY-MFKUBSTISA-N. The full InChI is InChI=1S/C30H22F2N4O2/c31-22-10-12-26(32)24(16-22)20-8-6-18(7-9-20)14-28(37)35-27-13-11-23-21(17-34-30(23)36-27)15-25(29(33)38)19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H2,33,38)(H2,34,35,36,37)/b25-15+.
What are the key properties of (E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
(E)-3-[6-[[2-[4-(2,5-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-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 18400616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).