methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate

C26H27F3N6O4S — CID 67057231

IUPACmethyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H27F3N6O4S/c1-3-31-25(38)34-19-10-17(18(13-32-19)14-9-15(12-30-11-14)24(37)39-2)23-35-21(26(27,28)29)20(40-23)22(36)33-16-7-5-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,33,36)(H2,31,32,34,38)
InChIKeyJAANRIPZJUTGSS-UHFFFAOYSA-N
MW576.60 g/mol
LogP5.28
Rot. Bonds7

About methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057231) has the molecular formula C26H27F3N6O4S and a molecular weight of 576.60 g/mol. Its IUPAC name is methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057231
Molecular FormulaC26H27F3N6O4S
Molecular Weight576.60 g/mol
Exact Mass576.18
IUPAC Namemethyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H27F3N6O4S/c1-3-31-25(38)34-19-10-17(18(13-32-19)14-9-15(12-30-11-14)24(37)39-2)23-35-21(26(27,28)29)20(40-23)22(36)33-16-7-5-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,33,36)(H2,31,32,34,38)
InChIKeyJAANRIPZJUTGSS-UHFFFAOYSA-N
XLogP5.28
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (CID 67057231) is methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is JAANRIPZJUTGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4S/c1-3-31-25(38)34-19-10-17(18(13-32-19)14-9-15(12-30-11-14)24(37)39-2)23-35-21(26(27,28)29)20(40-23)22(36)33-16-7-5-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,33,36)(H2,31,32,34,38).
What are the key properties of methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 576.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).