[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

C30H21FN8O — CID 137177855

IUPAC[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)nccc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C30H21FN8O/c31-25-21(19-14-20(16-33-15-19)35-30(40)18-4-2-1-3-5-18)6-7-22-24(25)28(39-38-22)29-36-23-10-13-34-26(27(23)37-29)17-8-11-32-12-9-17/h1-16,30,35,40H,(H,36,37)(H,38,39)
InChIKeyNMBYRQFXQNFKSJ-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.87
Rot. Bonds6

About [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137177855) has the molecular formula C30H21FN8O and a molecular weight of 528.55 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

Compound Name[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
PubChem CID137177855
Molecular FormulaC30H21FN8O
Molecular Weight528.55 g/mol
Exact Mass528.18
IUPAC Name[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)nccc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C30H21FN8O/c31-25-21(19-14-20(16-33-15-19)35-30(40)18-4-2-1-3-5-18)6-7-22-24(25)28(39-38-22)29-36-23-10-13-34-26(27(23)37-29)17-8-11-32-12-9-17/h1-16,30,35,40H,(H,36,37)(H,38,39)
InChIKeyNMBYRQFXQNFKSJ-UHFFFAOYSA-N
XLogP5.87
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol with MolForge

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Related Compounds

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2-(((5-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-4-methylpyridin-3-yl)methyl)amino)ethan-1-ol
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(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032866
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032890
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032892
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032934

Frequently Asked Questions

What is the IUPAC name of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137177855) is [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)nccc5[nH]4)c3c2F)c1)c1ccccc1.
What is the InChIKey of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is NMBYRQFXQNFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN8O/c31-25-21(19-14-20(16-33-15-19)35-30(40)18-4-2-1-3-5-18)6-7-22-24(25)28(39-38-22)29-36-23-10-13-34-26(27(23)37-29)17-8-11-32-12-9-17/h1-16,30,35,40H,(H,36,37)(H,38,39).
What are the key properties of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 528.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137177855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).