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

C30H27FN8O — CID 138612355

IUPAC[[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(N6CCCCC6)c5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H27FN8O/c31-23-15-19(20-13-21(17-32-16-20)34-30(40)18-7-3-1-4-8-18)14-22-25(23)37-38-26(22)29-35-27-24(9-10-33-28(27)36-29)39-11-5-2-6-12-39/h1,3-4,7-10,13-17,30,34,40H,2,5-6,11-12H2,(H,37,38)(H,33,35,36)
InChIKeyFTKOGAZWJLNNSR-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.80
Rot. Bonds6

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

[[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 138612355) has the molecular formula C30H27FN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

Compound Name[[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
PubChem CID138612355
Molecular FormulaC30H27FN8O
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Name[[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(N6CCCCC6)c5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H27FN8O/c31-23-15-19(20-13-21(17-32-16-20)34-30(40)18-7-3-1-4-8-18)14-22-25(23)37-38-26(22)29-35-27-24(9-10-33-28(27)36-29)39-11-5-2-6-12-39/h1,3-4,7-10,13-17,30,34,40H,2,5-6,11-12H2,(H,37,38)(H,33,35,36)
InChIKeyFTKOGAZWJLNNSR-UHFFFAOYSA-N
XLogP5.80
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.80
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-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 138612355) is [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(N6CCCCC6)c5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is FTKOGAZWJLNNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O/c31-23-15-19(20-13-21(17-32-16-20)34-30(40)18-7-3-1-4-8-18)14-22-25(23)37-38-26(22)29-35-27-24(9-10-33-28(27)36-29)39-11-5-2-6-12-39/h1,3-4,7-10,13-17,30,34,40H,2,5-6,11-12H2,(H,37,38)(H,33,35,36).
What are the key properties of [[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[7-fluoro-3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 534.60 g/mol, XLogP of 5.80, 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-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 138612355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).