4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide

C21H21F3N8O3 — CID 164945221

IUPAC4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1CCC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-3-1-2-12(8-13)9-26-20-27-10-14(19(25)34)15(28-20)4-5-18(33)32-7-6-16-17(11-32)30-31-29-16/h1-3,8,10H,4-7,9,11H2,(H2,25,34)(H,26,27,28)(H,29,30,31)
InChIKeyYPQAGKYPVKDSFO-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.72
Rot. Bonds8

About 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide

4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 164945221) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide
PubChem CID164945221
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC Name4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1CCC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-3-1-2-12(8-13)9-26-20-27-10-14(19(25)34)15(28-20)4-5-18(33)32-7-6-16-17(11-32)30-31-29-16/h1-3,8,10H,4-7,9,11H2,(H2,25,34)(H,26,27,28)(H,29,30,31)
InChIKeyYPQAGKYPVKDSFO-UHFFFAOYSA-N
XLogP1.72
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 126720669
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 146648095
7-[2-[3-(trifluoromethoxy)phenyl]acetyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 167856689
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 59670424
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;6-[4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]butanoyl]-3H-1-benzofuran-2-one;6-[(E)-C-[2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]ethyl]-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one;6-[5-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one;6-[(E)-C-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]methyl]-N-hydroxycarbonimidoyl]-3H-1-benzofuran-2-one;1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
CID 172940983
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide (CID 164945221) is 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1CCC(=O)N1CCc2n[nH]nc2C1.
What is the InChIKey of 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is YPQAGKYPVKDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-3-1-2-12(8-13)9-26-20-27-10-14(19(25)34)15(28-20)4-5-18(33)32-7-6-16-17(11-32)30-31-29-16/h1-3,8,10H,4-7,9,11H2,(H2,25,34)(H,26,27,28)(H,29,30,31).
What are the key properties of 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide?
4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 164945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).