methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate

C19H16F3N5O3 — CID 59406385

IUPACmethyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)NCc2cnn(-c3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H16F3N5O3/c1-30-18(29)26-16-7-3-6-15(25-16)17(28)23-9-12-10-24-27(11-12)14-5-2-4-13(8-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyMKWRNJDSVXZNBA-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.39
Rot. Bonds5

About methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate

methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate (PubChem CID 59406385) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate
PubChem CID59406385
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Namemethyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)NCc2cnn(-c3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H16F3N5O3/c1-30-18(29)26-16-7-3-6-15(25-16)17(28)23-9-12-10-24-27(11-12)14-5-2-4-13(8-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyMKWRNJDSVXZNBA-UHFFFAOYSA-N
XLogP3.39
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,6-N-bis[(1-phenylpyrazol-4-yl)methyl]pyridine-2,6-dicarboxamide
CID 39058604
N-[[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]methyl]-6-(1H-indol-2-yl)pyridine-2-carboxamide
CID 162564040
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268197
1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
CID 111458949
2-N-[[1-[4-(aminomethyl)phenyl]pyrazol-4-yl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 59406350
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86970017
2-N-[[1-(5-amino-3-pyridinyl)pyrazol-4-yl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 70303037
6-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 117084576
N-benzyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100816156
N-[(1-phenylpyrazol-4-yl)methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39058603
2-N-[[1-[3-chloro-4-(dimethylsulfamoyl)phenyl]pyrazol-4-yl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 59406318
2-N-ethyl-8-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]imidazo[1,2-a]pyridine-2,8-dicarboxamide
CID 59588339

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate (CID 59406385) is methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate is COC(=O)Nc1cccc(C(=O)NCc2cnn(-c3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate?
The InChIKey is MKWRNJDSVXZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-30-18(29)26-16-7-3-6-15(25-16)17(28)23-9-12-10-24-27(11-12)14-5-2-4-13(8-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,23,28)(H,25,26,29).
What are the key properties of methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate?
methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate has a molecular weight of 419.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 59406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).