N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide

C21H17F3N6O2 — CID 59200000

IUPACN-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C21H17F3N6O2/c1-3-13-11-30(17-6-5-14(9-15(13)17)32-21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31)
InChIKeyUYBAENKPLAWYKM-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.04
Rot. Bonds5

About N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide

N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide (PubChem CID 59200000) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
PubChem CID59200000
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC NameN-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C21H17F3N6O2/c1-3-13-11-30(17-6-5-14(9-15(13)17)32-21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31)
InChIKeyUYBAENKPLAWYKM-UHFFFAOYSA-N
XLogP4.04
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
CID 59199982
N-(3-ethyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 59199955
2-(4-chloro-1,3-thiazol-2-yl)-4-methyl-N-[3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidine-5-carboxamide
CID 90937410
[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate
CID 71134161
2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 46345694
1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 82250058
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
2-[[1-methyl-5-(trifluoromethoxy)indol-3-yl]methylamino]ethanol
CID 125472147
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide
CID 150692601
(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10119125
N-[4-oxo-2-propyl-7-(trifluoromethoxy)quinazolin-3-yl]-2-phenylacetamide
CID 70838803

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide (CID 59200000) is N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide is CCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The InChIKey is UYBAENKPLAWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-3-13-11-30(17-6-5-14(9-15(13)17)32-21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31).
What are the key properties of N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 59200000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).