(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine

C25H28F3N7 — CID 171503440

IUPAC(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine
SMILESCCN[C@H](C)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12
InChIInChI=1S/C25H28F3N7/c1-4-29-14(2)21-23-18(12-19(31-21)25(26,27)28)22(32-33-23)17-10-6-9-16(11-17)20(15-7-5-8-15)24-34-30-13-35(24)3/h6,9-15,20,29H,4-5,7-8H2,1-3H3,(H,32,33)/t14-,20-/m1/s1
InChIKeyYPTQAVKFTUDIFV-JLTOFOAXSA-N
MW483.54 g/mol
LogP5.37
Rot. Bonds7

About (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine

(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine (PubChem CID 171503440) has the molecular formula C25H28F3N7 and a molecular weight of 483.54 g/mol. Its IUPAC name is (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine.

Molecular Properties

Compound Name(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine
PubChem CID171503440
Molecular FormulaC25H28F3N7
Molecular Weight483.54 g/mol
Exact Mass483.24
IUPAC Name(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine
SMILESCCN[C@H](C)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12
InChIInChI=1S/C25H28F3N7/c1-4-29-14(2)21-23-18(12-19(31-21)25(26,27)28)22(32-33-23)17-10-6-9-16(11-17)20(15-7-5-8-15)24-34-30-13-35(24)3/h6,9-15,20,29H,4-5,7-8H2,1-3H3,(H,32,33)/t14-,20-/m1/s1
InChIKeyYPTQAVKFTUDIFV-JLTOFOAXSA-N
XLogP5.37
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine?
The IUPAC name of (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine (CID 171503440) is (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine.
What is the SMILES notation for (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine?
The canonical SMILES for (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine is CCN[C@H](C)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12.
What is the InChIKey of (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine?
The InChIKey is YPTQAVKFTUDIFV-JLTOFOAXSA-N. The full InChI is InChI=1S/C25H28F3N7/c1-4-29-14(2)21-23-18(12-19(31-21)25(26,27)28)22(32-33-23)17-10-6-9-16(11-17)20(15-7-5-8-15)24-34-30-13-35(24)3/h6,9-15,20,29H,4-5,7-8H2,1-3H3,(H,32,33)/t14-,20-/m1/s1.
What are the key properties of (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine?
(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine has a molecular weight of 483.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine is sourced from PubChem (CID 171503440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).