N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine

C25H27F3N8O — CID 171503580

IUPACN-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine
SMILESC[C@H](NC1CNC1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12
InChIInChI=1S/C25H27F3N8O/c1-14(31-17-9-29-10-17)21-23-18(7-19(32-21)25(26,27)28)22(34-35-23)15-4-3-5-16(6-15)24(11-37-12-24)8-20-33-30-13-36(20)2/h3-7,13-14,17,29,31H,8-12H2,1-2H3,(H,34,35)/t14-/m0/s1
InChIKeyXNPFEXYEWYFVBB-AWEZNQCLSA-N
MW512.54 g/mol
LogP2.91
Rot. Bonds7

About N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine

N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine (PubChem CID 171503580) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine
PubChem CID171503580
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC NameN-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine
SMILESC[C@H](NC1CNC1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12
InChIInChI=1S/C25H27F3N8O/c1-14(31-17-9-29-10-17)21-23-18(7-19(32-21)25(26,27)28)22(34-35-23)15-4-3-5-16(6-15)24(11-37-12-24)8-20-33-30-13-36(20)2/h3-7,13-14,17,29,31H,8-12H2,1-2H3,(H,34,35)/t14-/m0/s1
InChIKeyXNPFEXYEWYFVBB-AWEZNQCLSA-N
XLogP2.91
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine?
The IUPAC name of N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine (CID 171503580) is N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine.
What is the SMILES notation for N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine?
The canonical SMILES for N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine is C[C@H](NC1CNC1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12.
What is the InChIKey of N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine?
The InChIKey is XNPFEXYEWYFVBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-14(31-17-9-29-10-17)21-23-18(7-19(32-21)25(26,27)28)22(34-35-23)15-4-3-5-16(6-15)24(11-37-12-24)8-20-33-30-13-36(20)2/h3-7,13-14,17,29,31H,8-12H2,1-2H3,(H,34,35)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine?
N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine has a molecular weight of 512.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-3-amine is sourced from PubChem (CID 171503580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).