N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C30H22FN7S — CID 136935781

IUPACN-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(-c2cncc(CNCc3ccccc3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12
InChIInChI=1S/C30H22FN7S/c31-24-12-21(22-10-19(15-33-16-22)14-32-13-18-4-2-1-3-5-18)11-23-27(24)37-38-28(23)30-35-25-6-8-34-26(29(25)36-30)20-7-9-39-17-20/h1-12,15-17,32H,13-14H2,(H,35,36)(H,37,38)
InChIKeyHJFJOAUXJGBAHF-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.72
Rot. Bonds7

About N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 136935781) has the molecular formula C30H22FN7S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID136935781
Molecular FormulaC30H22FN7S
Molecular Weight531.62 g/mol
Exact Mass531.16
IUPAC NameN-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(-c2cncc(CNCc3ccccc3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12
InChIInChI=1S/C30H22FN7S/c31-24-12-21(22-10-19(15-33-16-22)14-32-13-18-4-2-1-3-5-18)11-23-27(24)37-38-28(23)30-35-25-6-8-34-26(29(25)36-30)20-7-9-39-17-20/h1-12,15-17,32H,13-14H2,(H,35,36)(H,37,38)
InChIKeyHJFJOAUXJGBAHF-UHFFFAOYSA-N
XLogP6.72
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 136935781) is N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(-c2cncc(CNCc3ccccc3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12.
What is the InChIKey of N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is HJFJOAUXJGBAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7S/c31-24-12-21(22-10-19(15-33-16-22)14-32-13-18-4-2-1-3-5-18)11-23-27(24)37-38-28(23)30-35-25-6-8-34-26(29(25)36-30)20-7-9-39-17-20/h1-12,15-17,32H,13-14H2,(H,35,36)(H,37,38).
What are the key properties of N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 531.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 136935781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).