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

C39H44FN7 — CID 145247625

IUPAC2-[(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
SMILESC=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)C1=CCN=CC(CN2CCCC2)=C1
InChIInChI=1S/C39H44FN7/c1-3-35-33(19-27(2)30-10-12-41-25-29(21-30)26-47-16-6-7-17-47)39(45-44-35)37-24-34-36(43-37)11-13-42-38(34)31-20-28(22-32(40)23-31)9-8-18-46-14-4-5-15-46/h3,10-11,13,19-25,43-44H,2,4-9,12,14-18,26H2,1H3/b33-19+,35-3+
InChIKeyHGQKMCANOHJSHR-UKNWBADSSA-N
MW629.83 g/mol
LogP5.96
Rot. Bonds10

About 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

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 (PubChem CID 145247625) has the molecular formula C39H44FN7 and a molecular weight of 629.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID145247625
Molecular FormulaC39H44FN7
Molecular Weight629.83 g/mol
Exact Mass629.36
IUPAC Name2-[(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
SMILESC=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)C1=CCN=CC(CN2CCCC2)=C1
InChIInChI=1S/C39H44FN7/c1-3-35-33(19-27(2)30-10-12-41-25-29(21-30)26-47-16-6-7-17-47)39(45-44-35)37-24-34-36(43-37)11-13-42-38(34)31-20-28(22-32(40)23-31)9-8-18-46-14-4-5-15-46/h3,10-11,13,19-25,43-44H,2,4-9,12,14-18,26H2,1H3/b33-19+,35-3+
InChIKeyHGQKMCANOHJSHR-UKNWBADSSA-N
XLogP5.96
TPSA76.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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
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
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
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
3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137284181
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
CID 137114051
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145254095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)nccc3[nH]2)n[nH]/c1=C/C)C1=CCN=CC(CN2CCCC2)=C1.
What is the InChIKey of 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?
The InChIKey is HGQKMCANOHJSHR-UKNWBADSSA-N. The full InChI is InChI=1S/C39H44FN7/c1-3-35-33(19-27(2)30-10-12-41-25-29(21-30)26-47-16-6-7-17-47)39(45-44-35)37-24-34-36(43-37)11-13-42-38(34)31-20-28(22-32(40)23-31)9-8-18-46-14-4-5-15-46/h3,10-11,13,19-25,43-44H,2,4-9,12,14-18,26H2,1H3/b33-19+,35-3+.
What are the key properties of 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?
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 has a molecular weight of 629.83 g/mol, XLogP of 5.96, 10 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-[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 is sourced from PubChem (CID 145247625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).