N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide

C22H27F3N8O2 — CID 131985650

IUPACN-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide
SMILESCCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)c1nc(C)ccc1-n1nccn1
InChIInChI=1S/C22H27F3N8O2/c1-5-17(14-32(10-11-35-4)21-26-12-16(13-27-21)22(23,24)25)31(3)20(34)19-18(7-6-15(2)30-19)33-28-8-9-29-33/h6-9,12-13,17H,5,10-11,14H2,1-4H3
InChIKeyDOJOUQDBTSFQFB-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.78
Rot. Bonds10

About N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide

N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide (PubChem CID 131985650) has the molecular formula C22H27F3N8O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide
PubChem CID131985650
Molecular FormulaC22H27F3N8O2
Molecular Weight492.51 g/mol
Exact Mass492.22
IUPAC NameN-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide
SMILESCCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)c1nc(C)ccc1-n1nccn1
InChIInChI=1S/C22H27F3N8O2/c1-5-17(14-32(10-11-35-4)21-26-12-16(13-27-21)22(23,24)25)31(3)20(34)19-18(7-6-15(2)30-19)33-28-8-9-29-33/h6-9,12-13,17H,5,10-11,14H2,1-4H3
InChIKeyDOJOUQDBTSFQFB-UHFFFAOYSA-N
XLogP2.78
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,6-dimethyl-3-(triazol-2-yl)-N-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]pyridine-2-carboxamide
CID 146459137
N,6-dimethyl-3-(triazol-2-yl)-N-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-3-yl]pyridine-2-carboxamide
CID 148554468
6-methyl-N-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide
CID 139504749
tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate
CID 131998526
tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 131985680
N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-6-methyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 138555467
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129026004
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 90404961
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939758
[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118951682
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 162542859

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide (CID 131985650) is N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide is CCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)c1nc(C)ccc1-n1nccn1.
What is the InChIKey of N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide?
The InChIKey is DOJOUQDBTSFQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O2/c1-5-17(14-32(10-11-35-4)21-26-12-16(13-27-21)22(23,24)25)31(3)20(34)19-18(7-6-15(2)30-19)33-28-8-9-29-33/h6-9,12-13,17H,5,10-11,14H2,1-4H3.
What are the key properties of N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide?
N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 131985650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).