[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid

C20H19BrF3N5O3 — CID 138682835

IUPAC[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C20H19BrF3N5O3/c1-28(19(30)31)16-9-14-13(10-26-16)18(21)27-29(14)11-4-6-12(7-5-11)32-15-3-2-8-25-17(15)20(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,30,31)
InChIKeyNOHDNBAKHUWCPN-UHFFFAOYSA-N
MW514.30 g/mol
LogP5.28
Rot. Bonds4

About [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid

[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid (PubChem CID 138682835) has the molecular formula C20H19BrF3N5O3 and a molecular weight of 514.30 g/mol. Its IUPAC name is [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid
PubChem CID138682835
Molecular FormulaC20H19BrF3N5O3
Molecular Weight514.30 g/mol
Exact Mass513.06
IUPAC Name[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C20H19BrF3N5O3/c1-28(19(30)31)16-9-14-13(10-26-16)18(21)27-29(14)11-4-6-12(7-5-11)32-15-3-2-8-25-17(15)20(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,30,31)
InChIKeyNOHDNBAKHUWCPN-UHFFFAOYSA-N
XLogP5.28
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.30
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
CID 138682945
[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
CID 138682949
[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid
CID 138682884
(2R)-3-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
CID 138715511
tert-butyl N-[3-bromo-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
CID 138715007
3-(1-methylpyrazol-4-yl)-N-phenyl-1-[[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]methyl]pyrazolo[4,3-c]pyridin-6-amine
CID 142603840
tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
CID 138682708
[1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
CID 138682984
N-methyl-3-(4-methylsulfonylphenyl)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
CID 138715156
3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
CID 162773671
[3-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
CID 138682741
3-bromo-6-chloro-1-(4-methylcyclohexyl)pyrazolo[4,3-c]pyridine
CID 163492899

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid?
The IUPAC name of [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid (CID 138682835) is [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid.
What is the SMILES notation for [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid?
The canonical SMILES for [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid is CN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1.
What is the InChIKey of [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid?
The InChIKey is NOHDNBAKHUWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N5O3/c1-28(19(30)31)16-9-14-13(10-26-16)18(21)27-29(14)11-4-6-12(7-5-11)32-15-3-2-8-25-17(15)20(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,30,31).
What are the key properties of [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid?
[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid has a molecular weight of 514.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid is sourced from PubChem (CID 138682835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).