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

C29H21FN8O — CID 136945350

IUPACN-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1c(-c2cncc(CNCc3ccccc3)c2)cnc2n[nH]c(-c3nc4c(-c5ccoc5)nccc4[nH]3)c12
InChIInChI=1S/C29H21FN8O/c30-24-21(20-10-18(13-32-14-20)12-31-11-17-4-2-1-3-5-17)15-34-28-23(24)27(37-38-28)29-35-22-6-8-33-25(26(22)36-29)19-7-9-39-16-19/h1-10,13-16,31H,11-12H2,(H,35,36)(H,34,37,38)
InChIKeyHEGCZJQTNKOHHB-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.65
Rot. Bonds7

About N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 136945350) has the molecular formula C29H21FN8O and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID136945350
Molecular FormulaC29H21FN8O
Molecular Weight516.54 g/mol
Exact Mass516.18
IUPAC NameN-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1c(-c2cncc(CNCc3ccccc3)c2)cnc2n[nH]c(-c3nc4c(-c5ccoc5)nccc4[nH]3)c12
InChIInChI=1S/C29H21FN8O/c30-24-21(20-10-18(13-32-14-20)12-31-11-17-4-2-1-3-5-17)15-34-28-23(24)27(37-38-28)29-35-22-6-8-33-25(26(22)36-29)19-7-9-39-16-19/h1-10,13-16,31H,11-12H2,(H,35,36)(H,34,37,38)
InChIKeyHEGCZJQTNKOHHB-UHFFFAOYSA-N
XLogP5.65
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]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-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 136945350) is N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1c(-c2cncc(CNCc3ccccc3)c2)cnc2n[nH]c(-c3nc4c(-c5ccoc5)nccc4[nH]3)c12.
What is the InChIKey of N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is HEGCZJQTNKOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN8O/c30-24-21(20-10-18(13-32-14-20)12-31-11-17-4-2-1-3-5-17)15-34-28-23(24)27(37-38-28)29-35-22-6-8-33-25(26(22)36-29)19-7-9-39-16-19/h1-10,13-16,31H,11-12H2,(H,35,36)(H,34,37,38).
What are the key properties of N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 516.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 136945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).