5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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

C22H17ClF3N9O — CID 155376586

IUPAC5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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)c2ccon2)c(Cl)cn1
InChIInChI=1S/C22H17ClF3N9O/c1-33-19(2-4-28-33)29-18-7-14(15(23)9-27-18)12-6-16-20-30-31-21(22(25,26)17-3-5-36-32-17)35(20)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,27,29)/t13-/m0/s1
InChIKeyUZHXNHXGMNCDTR-ZDUSSCGKSA-N
MW515.89 g/mol
LogP4.59
Rot. Bonds6

About 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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(1,2-oxazol-3-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 155376586) has the molecular formula C22H17ClF3N9O and a molecular weight of 515.89 g/mol. Its IUPAC name is 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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(1,2-oxazol-3-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 CID155376586
Molecular FormulaC22H17ClF3N9O
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC Name5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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)c2ccon2)c(Cl)cn1
InChIInChI=1S/C22H17ClF3N9O/c1-33-19(2-4-28-33)29-18-7-14(15(23)9-27-18)12-6-16-20-30-31-21(22(25,26)17-3-5-36-32-17)35(20)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,27,29)/t13-/m0/s1
InChIKeyUZHXNHXGMNCDTR-ZDUSSCGKSA-N
XLogP4.59
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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(1,2-oxazol-3-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 155376586) is 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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(1,2-oxazol-3-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(1,2-oxazol-3-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)c2ccon2)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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 UZHXNHXGMNCDTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF3N9O/c1-33-19(2-4-28-33)29-18-7-14(15(23)9-27-18)12-6-16-20-30-31-21(22(25,26)17-3-5-36-32-17)35(20)13(8-24)11-34(16)10-12/h2-7,9-10,13H,8,11H2,1H3,(H,27,29)/t13-/m0/s1.
What are the key properties of 5-chloro-4-[(7R)-5-[difluoro(1,2-oxazol-3-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(1,2-oxazol-3-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 515.89 g/mol, XLogP of 4.59, 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(1,2-oxazol-3-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 155376586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).