2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine

C26H34FN7 — CID 89121578

IUPAC2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine
SMILESC=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(N3CCN(CCN(CC)CC)CC3)c12)c1cccnc1
InChIInChI=1S/C26H34FN7/c1-4-32(5-2)9-10-33-11-13-34(14-12-33)25-22(27)18-30-26-24(25)21(23(16-28)31-26)15-19(3)20-7-6-8-29-17-20/h6-8,15-18H,3-5,9-14,28H2,1-2H3,(H,30,31)/b21-15+,23-16+
InChIKeyBDABIMCKOWTROW-OIYSJFPPSA-N
MW463.61 g/mol
LogP1.75
Rot. Bonds8

About 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine

2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine (PubChem CID 89121578) has the molecular formula C26H34FN7 and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine
PubChem CID89121578
Molecular FormulaC26H34FN7
Molecular Weight463.61 g/mol
Exact Mass463.29
IUPAC Name2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine
SMILESC=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(N3CCN(CCN(CC)CC)CC3)c12)c1cccnc1
InChIInChI=1S/C26H34FN7/c1-4-32(5-2)9-10-33-11-13-34(14-12-33)25-22(27)18-30-26-24(25)21(23(16-28)31-26)15-19(3)20-7-6-8-29-17-20/h6-8,15-18H,3-5,9-14,28H2,1-2H3,(H,30,31)/b21-15+,23-16+
InChIKeyBDABIMCKOWTROW-OIYSJFPPSA-N
XLogP1.75
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine with MolForge

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Related Compounds

(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine
CID 89121463
(E)-[(3Z)-5-bromo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-indol-2-ylidene]methanamine
CID 88936493
3-chloro-6-[5-ethylidene-4-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrazol-3-yl]pyridin-2-amine
CID 123364058
N-[5-(4-ethylpiperazin-1-yl)pentyl]pyridine-3-carboxamide
CID 110442851
N,N-diethyl-2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]ethanamine;formic acid
CID 172913026
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-N-pyridin-3-ylformamide
CID 86196707
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 91675846
[5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium
CID 149100472
(1Z)-3-pyridin-3-ylbuta-1,3-dien-1-amine
CID 142226114
N-[3-[2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033306
3-[(3E)-4-(trifluoromethyl)hexa-1,3-dien-2-yl]pyridine
CID 143483764
N',N'-diethyl-N-[6-[(4-fluorophenyl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 46953433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine (CID 89121578) is 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine is C=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(N3CCN(CCN(CC)CC)CC3)c12)c1cccnc1.
What is the InChIKey of 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine?
The InChIKey is BDABIMCKOWTROW-OIYSJFPPSA-N. The full InChI is InChI=1S/C26H34FN7/c1-4-32(5-2)9-10-33-11-13-34(14-12-33)25-22(27)18-30-26-24(25)21(23(16-28)31-26)15-19(3)20-7-6-8-29-17-20/h6-8,15-18H,3-5,9-14,28H2,1-2H3,(H,30,31)/b21-15+,23-16+.
What are the key properties of 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine?
2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine has a molecular weight of 463.61 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,3Z)-2-(aminomethylidene)-5-fluoro-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 89121578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).