5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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

C22H17ClF3N9S — CID 165375736

IUPAC5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2nccs2)c(Cl)cn1
InChIInChI=1S/C22H17ClF3N9S/c1-33-18(2-3-29-33)30-17-7-14(15(23)9-28-17)12-6-16-19-31-32-20(22(25,26)21-27-4-5-36-21)35(19)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,28,30)/t13-/m0/s1
InChIKeyNOTUXTRXBYFFBP-ZDUSSCGKSA-N
MW531.96 g/mol
LogP5.06
Rot. Bonds6

About 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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

5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 (PubChem CID 165375736) has the molecular formula C22H17ClF3N9S and a molecular weight of 531.96 g/mol. Its IUPAC name is 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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.

Molecular Properties

Compound Name5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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
PubChem CID165375736
Molecular FormulaC22H17ClF3N9S
Molecular Weight531.96 g/mol
Exact Mass531.10
IUPAC Name5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2nccs2)c(Cl)cn1
InChIInChI=1S/C22H17ClF3N9S/c1-33-18(2-3-29-33)30-17-7-14(15(23)9-28-17)12-6-16-19-31-32-20(22(25,26)21-27-4-5-36-21)35(19)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,28,30)/t13-/m0/s1
InChIKeyNOTUXTRXBYFFBP-ZDUSSCGKSA-N
XLogP5.06
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 with MolForge

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Related Compounds

2-[7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1,3-thiazole
CID 11293063
7-(4-Fluorophenyl)-8-(2-methylpyridin-4-yl)-2-[(1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[1,5-c] pyrimidin-5-amine
CID 146490615
7-(4-Fluorophenyl)-8-[imidazo[1,2-a]pyridin-6-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4] triazolo[1,5-c]pyrimidin-5-amine
CID 146490680
[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 171351958
2-[1-(4-Chloro-1H-pyrazol-1-YL)ethyl]-7-(1,5-dimethyl-1H-pyrazol-4-YL)-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 19614215
2-[1-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethyl]-9-(difluoromethyl)-7-phenylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589646
2-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-9-(difluoromethyl)-7-phenylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589701
2-[1-(4-Chloro-1H-pyrazol-1-YL)propyl]-7-methyl-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 19590271
7-(1,5-Dimethyl-1H-pyrazol-4-YL)-2-(1-ethyl-1H-pyrazol-5-YL)-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 19617045
2-{8-chloro-6-[3-(4-fluorophenyl)-1-trityl-1H-4-pyrazolyl]imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole
CID 22031593
2-[8-chloro-6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
CID 22032279
2-[7-[[2-(3-Fluoro-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1,3-thiazole
CID 59646808

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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?
The IUPAC name of 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 165375736) is 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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.
What is the SMILES notation for 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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?
The canonical SMILES for 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 is Cn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2nccs2)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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?
The InChIKey is NOTUXTRXBYFFBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF3N9S/c1-33-18(2-3-29-33)30-17-7-14(15(23)9-28-17)12-6-16-19-31-32-20(22(25,26)21-27-4-5-36-21)35(19)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,28,30)/t13-/m0/s1.
What are the key properties of 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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?
5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 has a molecular weight of 531.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(7R)-5-[difluoro(1,3-thiazol-2-yl)methyl]-7-(fluoromethyl)-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 is sourced from PubChem (CID 165375736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).