tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C18H27F3N4O2 — CID 168934777

IUPACtert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC1c2nn(C)c(CNC3(C(F)(F)F)CC3)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N4O2/c1-11-14-12(6-9-25(11)15(26)27-16(2,3)4)13(24(5)23-14)10-22-17(7-8-17)18(19,20)21/h11,22H,6-10H2,1-5H3
InChIKeyRFBIWMIZNYJREZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 168934777) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID168934777
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nametert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC1c2nn(C)c(CNC3(C(F)(F)F)CC3)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N4O2/c1-11-14-12(6-9-25(11)15(26)27-16(2,3)4)13(24(5)23-14)10-22-17(7-8-17)18(19,20)21/h11,22H,6-10H2,1-5H3
InChIKeyRFBIWMIZNYJREZ-UHFFFAOYSA-N
XLogP3.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 168934777) is tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC1c2nn(C)c(CNC3(C(F)(F)F)CC3)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is RFBIWMIZNYJREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-11-14-12(6-9-25(11)15(26)27-16(2,3)4)13(24(5)23-14)10-22-17(7-8-17)18(19,20)21/h11,22H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,7-dimethyl-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 168934777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).