cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

C35H37F2N9O — CID 137177851

IUPACcyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H37F2N9O/c1-46(2)11-10-39-24-13-21(12-23(36)15-24)31-33-29(8-9-40-31)42-34(43-33)32-27-16-26(28(37)17-30(27)44-45-32)22-14-25(19-38-18-22)41-35(47)20-6-4-3-5-7-20/h8-9,12-20,35,39,41,47H,3-7,10-11H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyIJWJTPBATYIJLJ-UHFFFAOYSA-N
MW637.74 g/mol
LogP6.79
Rot. Bonds10

About cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137177851) has the molecular formula C35H37F2N9O and a molecular weight of 637.74 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137177851
Molecular FormulaC35H37F2N9O
Molecular Weight637.74 g/mol
Exact Mass637.31
IUPAC Namecyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H37F2N9O/c1-46(2)11-10-39-24-13-21(12-23(36)15-24)31-33-29(8-9-40-31)42-34(43-33)32-27-16-26(28(37)17-30(27)44-45-32)22-14-25(19-38-18-22)41-35(47)20-6-4-3-5-7-20/h8-9,12-20,35,39,41,47H,3-7,10-11H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyIJWJTPBATYIJLJ-UHFFFAOYSA-N
XLogP6.79
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137177851) is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is IJWJTPBATYIJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N9O/c1-46(2)11-10-39-24-13-21(12-23(36)15-24)31-33-29(8-9-40-31)42-34(43-33)32-27-16-26(28(37)17-30(27)44-45-32)22-14-25(19-38-18-22)41-35(47)20-6-4-3-5-7-20/h8-9,12-20,35,39,41,47H,3-7,10-11H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 637.74 g/mol, XLogP of 6.79, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137177851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).