N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C38H35FN8 — CID 137102933

IUPACN-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C38H35FN8/c1-24(14-25-8-5-4-6-9-25)43-30-17-27(21-40-22-30)35-20-33-37(23-42-35)45-46-38(33)36-19-32-31(10-7-11-34(32)44-36)26-15-28(39)18-29(16-26)41-12-13-47(2)3/h4-11,15-23,41,43-44H,1,12-14H2,2-3H3,(H,45,46)
InChIKeyNAAQYMREBFZCOC-UHFFFAOYSA-N
MW622.75 g/mol
LogP8.12
Rot. Bonds11

About N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137102933) has the molecular formula C38H35FN8 and a molecular weight of 622.75 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137102933
Molecular FormulaC38H35FN8
Molecular Weight622.75 g/mol
Exact Mass622.30
IUPAC NameN-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C38H35FN8/c1-24(14-25-8-5-4-6-9-25)43-30-17-27(21-40-22-30)35-20-33-37(23-42-35)45-46-38(33)36-19-32-31(10-7-11-34(32)44-36)26-15-28(39)18-29(16-26)41-12-13-47(2)3/h4-11,15-23,41,43-44H,1,12-14H2,2-3H3,(H,45,46)
InChIKeyNAAQYMREBFZCOC-UHFFFAOYSA-N
XLogP8.12
TPSA97.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137102933) is N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is NAAQYMREBFZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN8/c1-24(14-25-8-5-4-6-9-25)43-30-17-27(21-40-22-30)35-20-33-37(23-42-35)45-46-38(33)36-19-32-31(10-7-11-34(32)44-36)26-15-28(39)18-29(16-26)41-12-13-47(2)3/h4-11,15-23,41,43-44H,1,12-14H2,2-3H3,(H,45,46).
What are the key properties of N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 622.75 g/mol, XLogP of 8.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137102933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).