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

C21H18F6N8 — CID 155376595

IUPAC4-[(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
SMILESCc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)C[C@H](CF)n1c-2nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F6N8/c1-11-8-28-16(30-17-3-4-29-33(17)2)6-14(11)12-5-15-18-31-32-19(20(23,24)21(25,26)27)35(18)13(7-22)10-34(15)9-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyPJCDCNJKYBMHPY-ZDUSSCGKSA-N
MW496.42 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 155376595) has the molecular formula C21H18F6N8 and a molecular weight of 496.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID155376595
Molecular FormulaC21H18F6N8
Molecular Weight496.42 g/mol
Exact Mass496.16
IUPAC Name4-[(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
SMILESCc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)C[C@H](CF)n1c-2nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F6N8/c1-11-8-28-16(30-17-3-4-29-33(17)2)6-14(11)12-5-15-18-31-32-19(20(23,24)21(25,26)27)35(18)13(7-22)10-34(15)9-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyPJCDCNJKYBMHPY-ZDUSSCGKSA-N
XLogP4.77
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
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
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
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-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-[(7S)-5-[(4-chloropyrazol-1-yl)-difluoromethyl]-7-methyl-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)pyrimidin-2-amine;sulfane
CID 167647808
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
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
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-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)pyrimidin-2-amine
CID 155376421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)C[C@H](CF)n1c-2nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PJCDCNJKYBMHPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F6N8/c1-11-8-28-16(30-17-3-4-29-33(17)2)6-14(11)12-5-15-18-31-32-19(20(23,24)21(25,26)27)35(18)13(7-22)10-34(15)9-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,28,30)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155376595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).