methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate

C24H25F3N4O2 — CID 162397057

IUPACmethyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)C2CCCCC2)cc1
InChIInChI=1S/C24H25F3N4O2/c1-33-23(32)18-9-7-17(8-10-18)22(16-5-3-2-4-6-16)30-20-11-12-21(28-14-20)31-15-19(13-29-31)24(25,26)27/h7-16,22,30H,2-6H2,1H3
InChIKeyZVCZIYVNFXHYHN-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.81
Rot. Bonds6

About methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate

methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate (PubChem CID 162397057) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
PubChem CID162397057
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Namemethyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)C2CCCCC2)cc1
InChIInChI=1S/C24H25F3N4O2/c1-33-23(32)18-9-7-17(8-10-18)22(16-5-3-2-4-6-16)30-20-11-12-21(28-14-20)31-15-19(13-29-31)24(25,26)27/h7-16,22,30H,2-6H2,1H3
InChIKeyZVCZIYVNFXHYHN-UHFFFAOYSA-N
XLogP5.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate with MolForge

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Related Compounds

Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
3-[[4-[1-[[6-[4-(Trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152477
methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
4''-[(3-Isobutyrylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401703
4''-[(3-Propionylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401887
Methyl 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44402279
Methyl 3-(1-cyano-4-((3-(3,3,3-trifluoropropanamido)pyridin-2-ylamino)methyl)cyclohexyl)benzoate
CID 44430685

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate (CID 162397057) is methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate is COC(=O)c1ccc(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate?
The InChIKey is ZVCZIYVNFXHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-33-23(32)18-9-7-17(8-10-18)22(16-5-3-2-4-6-16)30-20-11-12-21(28-14-20)31-15-19(13-29-31)24(25,26)27/h7-16,22,30H,2-6H2,1H3.
What are the key properties of methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate?
methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate is sourced from PubChem (CID 162397057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).