(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide

C31H25F2N5O3 — CID 143976012

IUPAC(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide
SMILESCN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4ccccc4)cc23)c(F)c1
InChIInChI=1S/C31H25F2N5O3/c1-18(34-2)28(30(39)36-21-10-8-20(32)9-11-21)31(40)37-22-12-13-27(24(33)16-22)41-26-14-15-35-29-23(26)17-25(38-29)19-6-4-3-5-7-19/h3-17,34H,1-2H3,(H,35,38)(H,36,39)(H,37,40)/b28-18+
InChIKeyYBWOLMXDABZWHR-MTDXEUNCSA-N
MW553.57 g/mol
LogP6.37
Rot. Bonds8

About (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide

(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide (PubChem CID 143976012) has the molecular formula C31H25F2N5O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide.

Molecular Properties

Compound Name(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide
PubChem CID143976012
Molecular FormulaC31H25F2N5O3
Molecular Weight553.57 g/mol
Exact Mass553.19
IUPAC Name(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide
SMILESCN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4ccccc4)cc23)c(F)c1
InChIInChI=1S/C31H25F2N5O3/c1-18(34-2)28(30(39)36-21-10-8-20(32)9-11-21)31(40)37-22-12-13-27(24(33)16-22)41-26-14-15-35-29-23(26)17-25(38-29)19-6-4-3-5-7-19/h3-17,34H,1-2H3,(H,35,38)(H,36,39)(H,37,40)/b28-18+
InChIKeyYBWOLMXDABZWHR-MTDXEUNCSA-N
XLogP6.37
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]benzamide;hydrochloride
CID 131726246
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 58799048
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
CID 131726247
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(propylamino)acetamide
CID 59819825
benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate
CID 143976009
N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-(3-methoxyphenyl)propanediamide
CID 58799072
1-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-3-phenylurea
CID 70498366
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
(Z)-2-amino-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-anilinoprop-2-enamide
CID 167269576
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
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3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286798

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide?
The IUPAC name of (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide (CID 143976012) is (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide.
What is the SMILES notation for (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide?
The canonical SMILES for (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide is CN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4ccccc4)cc23)c(F)c1.
What is the InChIKey of (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide?
The InChIKey is YBWOLMXDABZWHR-MTDXEUNCSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-18(34-2)28(30(39)36-21-10-8-20(32)9-11-21)31(40)37-22-12-13-27(24(33)16-22)41-26-14-15-35-29-23(26)17-25(38-29)19-6-4-3-5-7-19/h3-17,34H,1-2H3,(H,35,38)(H,36,39)(H,37,40)/b28-18+.
What are the key properties of (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide?
(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide has a molecular weight of 553.57 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide is sourced from PubChem (CID 143976012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).