2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine

C40H46FN7 — CID 145247490

IUPAC2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCCN2CCCC2)c1
InChIInChI=1S/C40H46FN7/c1-3-36-34(20-28(2)32-22-30(26-42-27-32)11-9-19-48-16-6-7-17-48)40(46-45-36)38-25-35-37(44-38)12-13-43-39(35)31-21-29(23-33(41)24-31)10-8-18-47-14-4-5-15-47/h3,12-13,20-27,44-45H,2,4-11,14-19H2,1H3/b34-20+,36-3+
InChIKeyIBOIMVLQQCUEGL-DNXFEMEYSA-N
MW643.86 g/mol
LogP6.51
Rot. Bonds12

About 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine

2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 145247490) has the molecular formula C40H46FN7 and a molecular weight of 643.86 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID145247490
Molecular FormulaC40H46FN7
Molecular Weight643.86 g/mol
Exact Mass643.38
IUPAC Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCCN2CCCC2)c1
InChIInChI=1S/C40H46FN7/c1-3-36-34(20-28(2)32-22-30(26-42-27-32)11-9-19-48-16-6-7-17-48)40(46-45-36)38-25-35-37(44-38)12-13-43-39(35)31-21-29(23-33(41)24-31)10-8-18-47-14-4-5-15-47/h3,12-13,20-27,44-45H,2,4-11,14-19H2,1H3/b34-20+,36-3+
InChIKeyIBOIMVLQQCUEGL-DNXFEMEYSA-N
XLogP6.51
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

2-[(4E,5E)-5-ethylidene-4-[2-[6-(pyrrolidin-1-ylmethyl)-2H-azepin-4-yl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
CID 145247625
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-4-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247581
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145033869
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145247739
2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 145246944
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677
N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145247716
2-[(4E,5E)-5-ethylidene-4-[2-(5-ethyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247705
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145247540
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145247736
N-[3-fluoro-5-[2-[5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145252336
(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
CID 145247839

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine (CID 145247490) is 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine is C=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCCN2CCCC2)c1.
What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is IBOIMVLQQCUEGL-DNXFEMEYSA-N. The full InChI is InChI=1S/C40H46FN7/c1-3-36-34(20-28(2)32-22-30(26-42-27-32)11-9-19-48-16-6-7-17-48)40(46-45-36)38-25-35-37(44-38)12-13-43-39(35)31-21-29(23-33(41)24-31)10-8-18-47-14-4-5-15-47/h3,12-13,20-27,44-45H,2,4-11,14-19H2,1H3/b34-20+,36-3+.
What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 643.86 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 145247490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).