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

C38H35FN8O — CID 136943272

IUPACN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C38H35FN8O/c39-29-16-27(17-30(18-29)48-14-13-47-11-4-5-12-47)31-9-6-10-33-36(31)44-38(43-33)37-32-19-34(42-24-35(32)45-46-37)28-15-26(22-41-23-28)21-40-20-25-7-2-1-3-8-25/h1-3,6-10,15-19,22-24,40H,4-5,11-14,20-21H2,(H,43,44)(H,45,46)
InChIKeyYTZMQJHPNWSJNA-UHFFFAOYSA-N
MW638.75 g/mol
LogP7.13
Rot. Bonds11

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

N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 136943272) has the molecular formula C38H35FN8O and a molecular weight of 638.75 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID136943272
Molecular FormulaC38H35FN8O
Molecular Weight638.75 g/mol
Exact Mass638.29
IUPAC NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C38H35FN8O/c39-29-16-27(17-30(18-29)48-14-13-47-11-4-5-12-47)31-9-6-10-33-36(31)44-38(43-33)37-32-19-34(42-24-35(32)45-46-37)28-15-26(22-41-23-28)21-40-20-25-7-2-1-3-8-25/h1-3,6-10,15-19,22-24,40H,4-5,11-14,20-21H2,(H,43,44)(H,45,46)
InChIKeyYTZMQJHPNWSJNA-UHFFFAOYSA-N
XLogP7.13
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine 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-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 136943272) is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is YTZMQJHPNWSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN8O/c39-29-16-27(17-30(18-29)48-14-13-47-11-4-5-12-47)31-9-6-10-33-36(31)44-38(43-33)37-32-19-34(42-24-35(32)45-46-37)28-15-26(22-41-23-28)21-40-20-25-7-2-1-3-8-25/h1-3,6-10,15-19,22-24,40H,4-5,11-14,20-21H2,(H,43,44)(H,45,46).
What are the key properties of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 638.75 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 136943272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).