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

C31H28FN7O — CID 137255087

IUPACcyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)nccc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C31H28FN7O/c32-22-9-6-18(7-10-22)27-29-26(12-13-34-27)36-30(37-29)28-24-15-20(8-11-25(24)38-39-28)21-14-23(17-33-16-21)35-31(40)19-4-2-1-3-5-19/h6-17,19,31,35,40H,1-5H2,(H,36,37)(H,38,39)
InChIKeyKTQMIXWUYCLWDX-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.68
Rot. Bonds6

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

cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137255087) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137255087
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Namecyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)nccc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C31H28FN7O/c32-22-9-6-18(7-10-22)27-29-26(12-13-34-27)36-30(37-29)28-24-15-20(8-11-25(24)38-39-28)21-14-23(17-33-16-21)35-31(40)19-4-2-1-3-5-19/h6-17,19,31,35,40H,1-5H2,(H,36,37)(H,38,39)
InChIKeyKTQMIXWUYCLWDX-UHFFFAOYSA-N
XLogP6.68
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137255087) is cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)nccc5[nH]4)c3c2)c1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is KTQMIXWUYCLWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c32-22-9-6-18(7-10-22)27-29-26(12-13-34-27)36-30(37-29)28-24-15-20(8-11-25(24)38-39-28)21-14-23(17-33-16-21)35-31(40)19-4-2-1-3-5-19/h6-17,19,31,35,40H,1-5H2,(H,36,37)(H,38,39).
What are the key properties of cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 533.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137255087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).