methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate

C23H27F3N4O4 — CID 166528788

IUPACmethyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N(C)C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCCC(C)O2)ccn1
InChIInChI=1S/C23H27F3N4O4/c1-13-5-4-6-16(34-13)12-30-20(18(23(24,25)26)19(28-30)14-7-8-14)21(31)29(2)15-9-10-27-17(11-15)22(32)33-3/h9-11,13-14,16H,4-8,12H2,1-3H3
InChIKeyXRWHMKOLFSWEBH-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.20
Rot. Bonds6

About methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate

methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate (PubChem CID 166528788) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate
PubChem CID166528788
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Namemethyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N(C)C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCCC(C)O2)ccn1
InChIInChI=1S/C23H27F3N4O4/c1-13-5-4-6-16(34-13)12-30-20(18(23(24,25)26)19(28-30)14-7-8-14)21(31)29(2)15-9-10-27-17(11-15)22(32)33-3/h9-11,13-14,16H,4-8,12H2,1-3H3
InChIKeyXRWHMKOLFSWEBH-UHFFFAOYSA-N
XLogP4.20
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate (CID 166528788) is methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate is COC(=O)c1cc(N(C)C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCCC(C)O2)ccn1.
What is the InChIKey of methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate?
The InChIKey is XRWHMKOLFSWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-13-5-4-6-16(34-13)12-30-20(18(23(24,25)26)19(28-30)14-7-8-14)21(31)29(2)15-9-10-27-17(11-15)22(32)33-3/h9-11,13-14,16H,4-8,12H2,1-3H3.
What are the key properties of methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate?
methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 166528788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).