1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

C20H19F2N7O2 — CID 170733177

IUPAC1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2c(ccn2-c2cn(-c3cn(C4CCCCC4)nc3C(F)F)nn2)c1
InChIInChI=1S/C20H19F2N7O2/c21-18(22)17-15(10-28(25-17)14-4-2-1-3-5-14)29-11-16(24-26-29)27-7-6-12-8-13(20(30)31)9-23-19(12)27/h6-11,14,18H,1-5H2,(H,30,31)
InChIKeyRETQTXGRKNEDML-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.94
Rot. Bonds5

About 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 170733177) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID170733177
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2c(ccn2-c2cn(-c3cn(C4CCCCC4)nc3C(F)F)nn2)c1
InChIInChI=1S/C20H19F2N7O2/c21-18(22)17-15(10-28(25-17)14-4-2-1-3-5-14)29-11-16(24-26-29)27-7-6-12-8-13(20(30)31)9-23-19(12)27/h6-11,14,18H,1-5H2,(H,30,31)
InChIKeyRETQTXGRKNEDML-UHFFFAOYSA-N
XLogP3.94
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1-benzyl-1H-indazol-5-ylamino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 16730263
US10214537, Example 13
CID 132210105
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037670
2-Methyl-4-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157038066
US10040779, Example 71
CID 90216452
6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 9167414
6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710536
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710537
1-(4,4-Difluorocyclohexyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 168284087

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 170733177) is 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2c(ccn2-c2cn(-c3cn(C4CCCCC4)nc3C(F)F)nn2)c1.
What is the InChIKey of 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is RETQTXGRKNEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c21-18(22)17-15(10-28(25-17)14-4-2-1-3-5-14)29-11-16(24-26-29)27-7-6-12-8-13(20(30)31)9-23-19(12)27/h6-11,14,18H,1-5H2,(H,30,31).
What are the key properties of 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 170733177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).