N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C34H34FN7O — CID 137113687

IUPACN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C34H34FN7O/c1-2-36-18-22-12-24(20-37-19-22)31-17-29-33(21-38-31)40-41-34(29)32-16-28-27(6-5-7-30(28)39-32)23-13-25(35)15-26(14-23)43-11-10-42-8-3-4-9-42/h5-7,12-17,19-21,36,39H,2-4,8-11,18H2,1H3,(H,40,41)
InChIKeySLWWJINKZIXSPD-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.56
Rot. Bonds10

About N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137113687) has the molecular formula C34H34FN7O and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID137113687
Molecular FormulaC34H34FN7O
Molecular Weight575.69 g/mol
Exact Mass575.28
IUPAC NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C34H34FN7O/c1-2-36-18-22-12-24(20-37-19-22)31-17-29-33(21-38-31)40-41-34(29)32-16-28-27(6-5-7-30(28)39-32)23-13-25(35)15-26(14-23)43-11-10-42-8-3-4-9-42/h5-7,12-17,19-21,36,39H,2-4,8-11,18H2,1H3,(H,40,41)
InChIKeySLWWJINKZIXSPD-UHFFFAOYSA-N
XLogP6.56
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137113687) is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is SLWWJINKZIXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-2-36-18-22-12-24(20-37-19-22)31-17-29-33(21-38-31)40-41-34(29)32-16-28-27(6-5-7-30(28)39-32)23-13-25(35)15-26(14-23)43-11-10-42-8-3-4-9-42/h5-7,12-17,19-21,36,39H,2-4,8-11,18H2,1H3,(H,40,41).
What are the key properties of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 575.69 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137113687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).