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

C19H15ClF4N8 — CID 155376657

IUPAC5-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CCn2c-3nnc2C(F)(F)C(F)F)c(Cl)cn1
InChIInChI=1S/C19H15ClF4N8/c1-30-15(2-3-26-30)27-14-7-11(12(20)8-25-14)10-6-13-16-28-29-18(19(23,24)17(21)22)32(16)5-4-31(13)9-10/h2-3,6-9,17H,4-5H2,1H3,(H,25,27)
InChIKeyWQIAFMZAFVDNRQ-UHFFFAOYSA-N
MW466.83 g/mol
LogP4.31
Rot. Bonds5

About 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

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 (PubChem CID 155376657) has the molecular formula C19H15ClF4N8 and a molecular weight of 466.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155376657
Molecular FormulaC19H15ClF4N8
Molecular Weight466.83 g/mol
Exact Mass466.10
IUPAC Name5-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
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CCn2c-3nnc2C(F)(F)C(F)F)c(Cl)cn1
InChIInChI=1S/C19H15ClF4N8/c1-30-15(2-3-26-30)27-14-7-11(12(20)8-25-14)10-6-13-16-28-29-18(19(23,24)17(21)22)32(16)5-4-31(13)9-10/h2-3,6-9,17H,4-5H2,1H3,(H,25,27)
InChIKeyWQIAFMZAFVDNRQ-UHFFFAOYSA-N
XLogP4.31
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1Nc1cc(-c2cc3n(c2)CCn2c-3nnc2C(F)(F)C(F)F)c(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is WQIAFMZAFVDNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N8/c1-30-15(2-3-26-30)27-14-7-11(12(20)8-25-14)10-6-13-16-28-29-18(19(23,24)17(21)22)32(16)5-4-31(13)9-10/h2-3,6-9,17H,4-5H2,1H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 466.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155376657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).