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

C37H34FN9O — CID 136944588

IUPACN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)34-36-31(8-9-41-34)43-37(44-36)35-30-18-32(42-23-33(30)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(H,43,44)(H,45,46)
InChIKeyKFTPAVPQYGVHER-UHFFFAOYSA-N
MW639.74 g/mol
LogP6.53
Rot. Bonds11

About N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 136944588) has the molecular formula C37H34FN9O and a molecular weight of 639.74 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID136944588
Molecular FormulaC37H34FN9O
Molecular Weight639.74 g/mol
Exact Mass639.29
IUPAC NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)34-36-31(8-9-41-34)43-37(44-36)35-30-18-32(42-23-33(30)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(H,43,44)(H,45,46)
InChIKeyKFTPAVPQYGVHER-UHFFFAOYSA-N
XLogP6.53
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 137133116
4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine
CID 137133139
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68290829
3-(4-fluoro-1H-indazol-5-yl)-6-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227299
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227324
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-prop-2-ynoxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227351
3-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-5-(pyridin-4-ylmethoxy)-1H-indazole
CID 136211078

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 136944588) is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(OCCN2CCCC2)cc(-c2nccc3[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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is KFTPAVPQYGVHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)34-36-31(8-9-41-34)43-37(44-36)35-30-18-32(42-23-33(30)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(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-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 639.74 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 136944588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).