(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

C42H42FN7 — CID 145245800

IUPAC(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cncc4[nH]3)n[nH]c2cn1)NC(=C)Cc1ccccc1
InChIInChI=1S/C42H42FN7/c1-4-31(22-34(5-2)46-28(3)18-29-12-7-6-8-13-29)38-24-36-41(27-45-38)48-49-42(36)39-23-35-37(25-44-26-40(35)47-39)32-19-30(20-33(43)21-32)14-11-17-50-15-9-10-16-50/h4-8,12-13,19-27,46-47H,2-3,9-11,14-18H2,1H3,(H,48,49)/b31-4+,34-22+
InChIKeyBCTVUAWELYJZJP-CCMQBWHJSA-N
MW663.85 g/mol
LogP9.15
Rot. Bonds13

About (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145245800) has the molecular formula C42H42FN7 and a molecular weight of 663.85 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
PubChem CID145245800
Molecular FormulaC42H42FN7
Molecular Weight663.85 g/mol
Exact Mass663.35
IUPAC Name(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cncc4[nH]3)n[nH]c2cn1)NC(=C)Cc1ccccc1
InChIInChI=1S/C42H42FN7/c1-4-31(22-34(5-2)46-28(3)18-29-12-7-6-8-13-29)38-24-36-41(27-45-38)48-49-42(36)39-23-35-37(25-44-26-40(35)47-39)32-19-30(20-33(43)21-32)14-11-17-50-15-9-10-16-50/h4-8,12-13,19-27,46-47H,2-3,9-11,14-18H2,1H3,(H,48,49)/b31-4+,34-22+
InChIKeyBCTVUAWELYJZJP-CCMQBWHJSA-N
XLogP9.15
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

[5-(3-{5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl}-1H-indazol-6-yl)-1H-1,2,3-triazol-4-yl]methanamine
CID 135438541
3-Methyl-5-(Pyridin-3-Yl)-2h-Pyrazolo[3,4-C]pyridine
CID 71254055
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
N-(2-(2,5-difluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54671061
5-(1-methylpyrazol-4-yl)-3-(6-piperidin-4-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253727
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 142509033
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
1-Fluoro-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 365933
N-[(2S)-2-amino-3-phenylpropyl]-5-(3-methyl-1H-indazol-5-yl)pyridin-3-amine
CID 23647013
6-(5-methyl-1H-1,2,3-triazol-1-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazole
CID 135559065

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145245800) is (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cncc4[nH]3)n[nH]c2cn1)NC(=C)Cc1ccccc1.
What is the InChIKey of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The InChIKey is BCTVUAWELYJZJP-CCMQBWHJSA-N. The full InChI is InChI=1S/C42H42FN7/c1-4-31(22-34(5-2)46-28(3)18-29-12-7-6-8-13-29)38-24-36-41(27-45-38)48-49-42(36)39-23-35-37(25-44-26-40(35)47-39)32-19-30(20-33(43)21-32)14-11-17-50-15-9-10-16-50/h4-8,12-13,19-27,46-47H,2-3,9-11,14-18H2,1H3,(H,48,49)/b31-4+,34-22+.
What are the key properties of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 663.85 g/mol, XLogP of 9.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145245800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).