[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

C31H35FN6O — CID 138687034

IUPAC[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(N(C)Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C31H35FN6O/c1-19(2)28-29(22-14-23(17-39)31-33-18-34-38(31)16-22)36-27-13-12-26(35-30(27)28)21-6-10-25(11-7-21)37(3)15-20-4-8-24(32)9-5-20/h4-5,8-9,12-14,16,18-19,21,25,36,39H,6-7,10-11,15,17H2,1-3H3
InChIKeyQPMJNJQCBPZYJM-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.19
Rot. Bonds7

About [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (PubChem CID 138687034) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

Molecular Properties

Compound Name[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
PubChem CID138687034
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(N(C)Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C31H35FN6O/c1-19(2)28-29(22-14-23(17-39)31-33-18-34-38(31)16-22)36-27-13-12-26(35-30(27)28)21-6-10-25(11-7-21)37(3)15-20-4-8-24(32)9-5-20/h4-5,8-9,12-14,16,18-19,21,25,36,39H,6-7,10-11,15,17H2,1-3H3
InChIKeyQPMJNJQCBPZYJM-UHFFFAOYSA-N
XLogP6.19
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The IUPAC name of [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (CID 138687034) is [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.
What is the SMILES notation for [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The canonical SMILES for [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is CC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(N(C)Cc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The InChIKey is QPMJNJQCBPZYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-19(2)28-29(22-14-23(17-39)31-33-18-34-38(31)16-22)36-27-13-12-26(35-30(27)28)21-6-10-25(11-7-21)37(3)15-20-4-8-24(32)9-5-20/h4-5,8-9,12-14,16,18-19,21,25,36,39H,6-7,10-11,15,17H2,1-3H3.
What are the key properties of [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
[6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol has a molecular weight of 526.66 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[4-[(4-fluorophenyl)methyl-methylamino]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is sourced from PubChem (CID 138687034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).