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

C24H24ClF3N8 — CID 155376468

IUPAC5-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
SMILESCC(F)C1(c2nnc3n2CC(F)(F)Cn2cc(-c4cc(Nc5ccnn5C)ncc4Cl)cc2-3)CCC1
InChIInChI=1S/C24H24ClF3N8/c1-14(26)23(5-3-6-23)22-33-32-21-18-8-15(11-35(18)12-24(27,28)13-36(21)22)16-9-19(29-10-17(16)25)31-20-4-7-30-34(20)2/h4,7-11,14H,3,5-6,12-13H2,1-2H3,(H,29,31)
InChIKeySNJBYSKIXLBZPP-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.37
Rot. Bonds5

About 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

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 (PubChem CID 155376468) has the molecular formula C24H24ClF3N8 and a molecular weight of 516.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155376468
Molecular FormulaC24H24ClF3N8
Molecular Weight516.96 g/mol
Exact Mass516.18
IUPAC Name5-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
SMILESCC(F)C1(c2nnc3n2CC(F)(F)Cn2cc(-c4cc(Nc5ccnn5C)ncc4Cl)cc2-3)CCC1
InChIInChI=1S/C24H24ClF3N8/c1-14(26)23(5-3-6-23)22-33-32-21-18-8-15(11-35(18)12-24(27,28)13-36(21)22)16-9-19(29-10-17(16)25)31-20-4-7-30-34(20)2/h4,7-11,14H,3,5-6,12-13H2,1-2H3,(H,29,31)
InChIKeySNJBYSKIXLBZPP-UHFFFAOYSA-N
XLogP5.37
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-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-[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
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-4-[5-[(2-fluorophenoxy)methyl]-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 155376343
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
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[4,5-difluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270496
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[(3-fluorophenyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270387
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-[(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)C1(c2nnc3n2CC(F)(F)Cn2cc(-c4cc(Nc5ccnn5C)ncc4Cl)cc2-3)CCC1.
What is the InChIKey of 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?
The InChIKey is SNJBYSKIXLBZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N8/c1-14(26)23(5-3-6-23)22-33-32-21-18-8-15(11-35(18)12-24(27,28)13-36(21)22)16-9-19(29-10-17(16)25)31-20-4-7-30-34(20)2/h4,7-11,14H,3,5-6,12-13H2,1-2H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 516.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155376468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).