6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane

C29H26ClF3N4 — CID 158560990

IUPAC6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane
SMILESC.CC(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C28H22ClF3N4.CH4/c1-19(28(30,31)32)34-26-23-18-33-25(29)17-24(23)36(35-26)27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-19H,1H3,(H,34,35);1H4
InChIKeyHQWPCEQXQKYLCT-UHFFFAOYSA-N
MW523.00 g/mol
LogP7.92
Rot. Bonds6

About 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane

6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane (PubChem CID 158560990) has the molecular formula C29H26ClF3N4 and a molecular weight of 523.00 g/mol. Its IUPAC name is 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane.

Molecular Properties

Compound Name6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane
PubChem CID158560990
Molecular FormulaC29H26ClF3N4
Molecular Weight523.00 g/mol
Exact Mass522.18
IUPAC Name6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane
SMILESC.CC(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C28H22ClF3N4.CH4/c1-19(28(30,31)32)34-26-23-18-33-25(29)17-24(23)36(35-26)27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-19H,1H3,(H,34,35);1H4
InChIKeyHQWPCEQXQKYLCT-UHFFFAOYSA-N
XLogP7.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane?
The IUPAC name of 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane (CID 158560990) is 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane.
What is the SMILES notation for 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane?
The canonical SMILES for 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane is C.CC(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12)C(F)(F)F.
What is the InChIKey of 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane?
The InChIKey is HQWPCEQXQKYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4.CH4/c1-19(28(30,31)32)34-26-23-18-33-25(29)17-24(23)36(35-26)27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-19H,1H3,(H,34,35);1H4.
What are the key properties of 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane?
6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane has a molecular weight of 523.00 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1,1-trifluoropropan-2-yl)-1-tritylpyrazolo[4,3-c]pyridin-3-amine;methane is sourced from PubChem (CID 158560990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).