methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

C23H22F3N7O3 — CID 138682945

IUPACmethyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(-c1cn[nH]c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C23H22F3N7O3/c1-32(22(34)35)19-9-17-16(12-28-19)20(13-10-29-30-11-13)31-33(17)14-4-6-15(7-5-14)36-18-3-2-8-27-21(18)23(24,25)26/h2-3,8-12,14-15H,4-7H2,1H3,(H,29,30)(H,34,35)
InChIKeyIPSPDOIBAPJOCU-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.91
Rot. Bonds5

About methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (PubChem CID 138682945) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
PubChem CID138682945
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Namemethyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(-c1cn[nH]c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C23H22F3N7O3/c1-32(22(34)35)19-9-17-16(12-28-19)20(13-10-29-30-11-13)31-33(17)14-4-6-15(7-5-14)36-18-3-2-8-27-21(18)23(24,25)26/h2-3,8-12,14-15H,4-7H2,1H3,(H,29,30)(H,34,35)
InChIKeyIPSPDOIBAPJOCU-UHFFFAOYSA-N
XLogP4.91
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The IUPAC name of 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) is methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.
What is the SMILES notation for methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The canonical SMILES for methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is CN(C(=O)O)c1cc2c(cn1)c(-c1cn[nH]c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1.
What is the InChIKey of methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The InChIKey is IPSPDOIBAPJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-32(22(34)35)19-9-17-16(12-28-19)20(13-10-29-30-11-13)31-33(17)14-4-6-15(7-5-14)36-18-3-2-8-27-21(18)23(24,25)26/h2-3,8-12,14-15H,4-7H2,1H3,(H,29,30)(H,34,35).
What are the key properties of methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid has a molecular weight of 501.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 138682945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).