methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate

C22H25F3N6O3 — CID 166009025

IUPACmethyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)cc1C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C22H25F3N6O3/c1-3-31-16(11-15(29-31)21(33)34-2)20(32)27-14-9-7-13(8-10-14)26-18-5-4-6-19-28-17(12-30(18)19)22(23,24)25/h4-6,11-14,26H,3,7-10H2,1-2H3,(H,27,32)
InChIKeyVWKPZZZDRHXCSZ-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.51
Rot. Bonds6

About methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate

methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 166009025) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID166009025
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Namemethyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)cc1C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C22H25F3N6O3/c1-3-31-16(11-15(29-31)21(33)34-2)20(32)27-14-9-7-13(8-10-14)26-18-5-4-6-19-28-17(12-30(18)19)22(23,24)25/h4-6,11-14,26H,3,7-10H2,1-2H3,(H,27,32)
InChIKeyVWKPZZZDRHXCSZ-UHFFFAOYSA-N
XLogP3.51
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate (CID 166009025) is methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate is CCn1nc(C(=O)OC)cc1C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1.
What is the InChIKey of methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is VWKPZZZDRHXCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-3-31-16(11-15(29-31)21(33)34-2)20(32)27-14-9-7-13(8-10-14)26-18-5-4-6-19-28-17(12-30(18)19)22(23,24)25/h4-6,11-14,26H,3,7-10H2,1-2H3,(H,27,32).
What are the key properties of methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate?
methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 166009025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).