9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C26H30F3N7O2 — CID 67979711

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(OC(F)(F)F)c2)C3=O)n1
InChIInChI=1S/C26H30F3N7O2/c1-17-13-18(2)32-24(31-17)35-10-7-25(8-11-35)23(37)36(12-9-30-25)16-22-21(15-34(3)33-22)19-5-4-6-20(14-19)38-26(27,28)29/h4-6,13-15,30H,7-12,16H2,1-3H3
InChIKeyHMDUSKFNABTAAV-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.36
Rot. Bonds5

About 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 67979711) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID67979711
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(OC(F)(F)F)c2)C3=O)n1
InChIInChI=1S/C26H30F3N7O2/c1-17-13-18(2)32-24(31-17)35-10-7-25(8-11-35)23(37)36(12-9-30-25)16-22-21(15-34(3)33-22)19-5-4-6-20(14-19)38-26(27,28)29/h4-6,13-15,30H,7-12,16H2,1-3H3
InChIKeyHMDUSKFNABTAAV-UHFFFAOYSA-N
XLogP3.36
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one with MolForge

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Related Compounds

(2S)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585467
(2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-(3-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)pentanamide
CID 44410911
(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyridin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488410
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101687
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101880
4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,2-trimethylpyrazole-3-carboxamide
CID 71577397
US11155557, Example 68
CID 146254859
2-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 2796256
2-Acetylamino-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidin-4-yl]-3-(3-methoxy-phenyl)-propionamide
CID 3232425
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168275733
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 168275936
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-phenylpiperazine-1-carboxamide
CID 168276456

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 67979711) is 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(OC(F)(F)F)c2)C3=O)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is HMDUSKFNABTAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-17-13-18(2)32-24(31-17)35-10-7-25(8-11-35)23(37)36(12-9-30-25)16-22-21(15-34(3)33-22)19-5-4-6-20(14-19)38-26(27,28)29/h4-6,13-15,30H,7-12,16H2,1-3H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 529.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 67979711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).