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

C23H21F3N6O4S — CID 67057227

IUPACmethyl 5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C23H21F3N6O4S/c1-3-28-22(35)31-16-7-14(15(10-29-16)11-6-12(9-27-8-11)21(34)36-2)20-32-18(23(24,25)26)17(37-20)19(33)30-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H,30,33)(H2,28,29,31,35)
InChIKeyACIVRUSONLPNKB-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.11
Rot. Bonds7

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

methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057227) has the molecular formula C23H21F3N6O4S and a molecular weight of 534.52 g/mol. Its IUPAC name is methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057227
Molecular FormulaC23H21F3N6O4S
Molecular Weight534.52 g/mol
Exact Mass534.13
IUPAC Namemethyl 5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C23H21F3N6O4S/c1-3-28-22(35)31-16-7-14(15(10-29-16)11-6-12(9-27-8-11)21(34)36-2)20-32-18(23(24,25)26)17(37-20)19(33)30-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H,30,33)(H2,28,29,31,35)
InChIKeyACIVRUSONLPNKB-UHFFFAOYSA-N
XLogP4.11
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.11
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-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (CID 67057227) is methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is ACIVRUSONLPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O4S/c1-3-28-22(35)31-16-7-14(15(10-29-16)11-6-12(9-27-8-11)21(34)36-2)20-32-18(23(24,25)26)17(37-20)19(33)30-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H,30,33)(H2,28,29,31,35).
What are the key properties of methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 534.52 g/mol, XLogP of 4.11, 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-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).