[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

C30H21FN8O — CID 137177844

IUPAC[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H21FN8O/c31-23-13-19(20-11-21(16-33-15-20)35-30(40)17-5-2-1-3-6-17)12-22-26(23)38-39-27(22)29-36-24-8-10-34-25(28(24)37-29)18-7-4-9-32-14-18/h1-16,30,35,40H,(H,36,37)(H,38,39)
InChIKeyBWDTXVVZZSICOG-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.87
Rot. Bonds6

About [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137177844) has the molecular formula C30H21FN8O and a molecular weight of 528.55 g/mol. Its IUPAC name is [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

Compound Name[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
PubChem CID137177844
Molecular FormulaC30H21FN8O
Molecular Weight528.55 g/mol
Exact Mass528.18
IUPAC Name[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H21FN8O/c31-23-13-19(20-11-21(16-33-15-20)35-30(40)17-5-2-1-3-6-17)12-22-26(23)38-39-27(22)29-36-24-8-10-34-25(28(24)37-29)18-7-4-9-32-14-18/h1-16,30,35,40H,(H,36,37)(H,38,39)
InChIKeyBWDTXVVZZSICOG-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'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137177844) is [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is BWDTXVVZZSICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN8O/c31-23-13-19(20-11-21(16-33-15-20)35-30(40)17-5-2-1-3-6-17)12-22-26(23)38-39-27(22)29-36-24-8-10-34-25(28(24)37-29)18-7-4-9-32-14-18/h1-16,30,35,40H,(H,36,37)(H,38,39).
What are the key properties of [[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-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-[7-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).