4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C22H21F5N8 — CID 155376419

IUPAC4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)CC(C)(F)Cn1c-2nnc1C(F)(F)C(F)F
InChIInChI=1S/C22H21F5N8/c1-12-8-28-16(30-17-4-5-29-33(17)3)7-14(12)13-6-15-18-31-32-20(22(26,27)19(23)24)35(18)11-21(2,25)10-34(15)9-13/h4-9,19H,10-11H2,1-3H3,(H,28,30)
InChIKeyAPESIMCHDGRSCR-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.69
Rot. Bonds5

About 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 155376419) has the molecular formula C22H21F5N8 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID155376419
Molecular FormulaC22H21F5N8
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Name4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)CC(C)(F)Cn1c-2nnc1C(F)(F)C(F)F
InChIInChI=1S/C22H21F5N8/c1-12-8-28-16(30-17-4-5-29-33(17)3)7-14(12)13-6-15-18-31-32-20(22(26,27)19(23)24)35(18)11-21(2,25)10-34(15)9-13/h4-9,19H,10-11H2,1-3H3,(H,28,30)
InChIKeyAPESIMCHDGRSCR-UHFFFAOYSA-N
XLogP4.69
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

5-chloro-N-(2-methylpyrazol-3-yl)-4-[5-(1,1,2,2-tetrafluoroethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]pyridin-2-amine
CID 155376657
5-chloro-4-[8,8-difluoro-5-(3-fluoro-2,3-dimethylbutan-2-yl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376444
4-[(7R)-7-(fluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376595
4-[(7R)-5-(1,1-difluoropropyl)-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376301
4-[(8S)-5-[difluoro-(2-fluorophenyl)methyl]-8-fluoro-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine;sulfane
CID 167638252
4-[(7R)-5-[difluoro-(4-fluorophenyl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376397
5-chloro-4-[8,8-difluoro-5-[1-(1-fluoroethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376468
4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 165375774
5-fluoro-4-[(8S)-8-fluoro-5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376624
4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376637
5-chloro-4-[5-[(2-fluorophenyl)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376375
5-chloro-N-(2-methylpyrazol-3-yl)-4-[(7S)-7-methyl-5-[1-(2,2,2-trifluoroethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]pyridin-2-amine
CID 155376413

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 155376419) is 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)CC(C)(F)Cn1c-2nnc1C(F)(F)C(F)F.
What is the InChIKey of 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is APESIMCHDGRSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N8/c1-12-8-28-16(30-17-4-5-29-33(17)3)7-14(12)13-6-15-18-31-32-20(22(26,27)19(23)24)35(18)11-21(2,25)10-34(15)9-13/h4-9,19H,10-11H2,1-3H3,(H,28,30).
What are the key properties of 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 492.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-8-methyl-5-(1,1,2,2-tetrafluoroethyl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 155376419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).