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

C24H26ClF3N8 — CID 155376444

IUPAC5-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CC(F)(F)Cn2c-3nnc2C(C)(C)C(C)(C)F)c(Cl)cn1
InChIInChI=1S/C24H26ClF3N8/c1-22(2,23(3,4)26)21-33-32-20-17-8-14(11-35(17)12-24(27,28)13-36(20)21)15-9-18(29-10-16(15)25)31-19-6-7-30-34(19)5/h6-11H,12-13H2,1-5H3,(H,29,31)
InChIKeyPEYITJAJNHAAQC-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.61
Rot. Bonds5

About 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

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 (PubChem CID 155376444) has the molecular formula C24H26ClF3N8 and a molecular weight of 518.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155376444
Molecular FormulaC24H26ClF3N8
Molecular Weight518.98 g/mol
Exact Mass518.19
IUPAC Name5-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CC(F)(F)Cn2c-3nnc2C(C)(C)C(C)(C)F)c(Cl)cn1
InChIInChI=1S/C24H26ClF3N8/c1-22(2,23(3,4)26)21-33-32-20-17-8-14(11-35(17)12-24(27,28)13-36(20)21)15-9-18(29-10-16(15)25)31-19-6-7-30-34(19)5/h6-11H,12-13H2,1-5H3,(H,29,31)
InChIKeyPEYITJAJNHAAQC-UHFFFAOYSA-N
XLogP5.61
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1Nc1cc(-c2cc3n(c2)CC(F)(F)Cn2c-3nnc2C(C)(C)C(C)(C)F)c(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is PEYITJAJNHAAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N8/c1-22(2,23(3,4)26)21-33-32-20-17-8-14(11-35(17)12-24(27,28)13-36(20)21)15-9-18(29-10-16(15)25)31-19-6-7-30-34(19)5/h6-11H,12-13H2,1-5H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 518.98 g/mol, XLogP of 5.61, 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-(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 is sourced from PubChem (CID 155376444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).