4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol

C23H27F3N6O2 — CID 165174811

IUPAC4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(C(F)(F)F)c1)OCCN3C
InChIInChI=1S/C23H27F3N6O2/c1-13-17(14-6-9-27-16(12-14)23(24,25)26)32-21(28-13)18-19(34-11-10-31(18)3)20(30-32)29-15-4-7-22(2,33)8-5-15/h6,9,12,15,33H,4-5,7-8,10-11H2,1-3H3,(H,29,30)
InChIKeyKPSVKVDLGPJQBC-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.05
Rot. Bonds3

About 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol

4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 165174811) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID165174811
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(C(F)(F)F)c1)OCCN3C
InChIInChI=1S/C23H27F3N6O2/c1-13-17(14-6-9-27-16(12-14)23(24,25)26)32-21(28-13)18-19(34-11-10-31(18)3)20(30-32)29-15-4-7-22(2,33)8-5-15/h6,9,12,15,33H,4-5,7-8,10-11H2,1-3H3,(H,29,30)
InChIKeyKPSVKVDLGPJQBC-UHFFFAOYSA-N
XLogP4.05
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
1-methyl-4-[[2-(3-methyl-7,8-dihydro-6H-pyrano[2,3-b]pyrazin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol
CID 53374664
CID 53252518
CID 53252518
CID 53311212
CID 53311212
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532
N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
5,6-difluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 123944769
5-fluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 124005596
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
7-methoxy-N-((6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 57691231

Frequently Asked Questions

What is the IUPAC name of 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol (CID 165174811) is 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol is Cc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(C(F)(F)F)c1)OCCN3C.
What is the InChIKey of 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is KPSVKVDLGPJQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-13-17(14-6-9-27-16(12-14)23(24,25)26)32-21(28-13)18-19(34-11-10-31(18)3)20(30-32)29-15-4-7-22(2,33)8-5-15/h6,9,12,15,33H,4-5,7-8,10-11H2,1-3H3,(H,29,30).
What are the key properties of 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 476.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,13-dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 165174811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).