2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide

C25H28F3N7 — CID 171503300

IUPAC2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/C(c1cccc(-c2n[nH]c3c(CN4CCC4)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C25H28F3N7/c1-34(14-29)24(30)21(15-5-2-6-15)16-7-3-8-17(11-16)22-18-12-20(25(26,27)28)31-19(23(18)33-32-22)13-35-9-4-10-35/h3,7-8,11-12,14-15,21,29-30H,2,4-6,9-10,13H2,1H3,(H,32,33)/b29-14+,30-24-
InChIKeyNRIURZGUDMMTQY-NGLPNYNQSA-N
MW483.54 g/mol
LogP5.25
Rot. Bonds7

About 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide

2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide (PubChem CID 171503300) has the molecular formula C25H28F3N7 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
PubChem CID171503300
Molecular FormulaC25H28F3N7
Molecular Weight483.54 g/mol
Exact Mass483.24
IUPAC Name2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/C(c1cccc(-c2n[nH]c3c(CN4CCC4)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C25H28F3N7/c1-34(14-29)24(30)21(15-5-2-6-15)16-7-3-8-17(11-16)22-18-12-20(25(26,27)28)31-19(23(18)33-32-22)13-35-9-4-10-35/h3,7-8,11-12,14-15,21,29-30H,2,4-6,9-10,13H2,1H3,(H,32,33)/b29-14+,30-24-
InChIKeyNRIURZGUDMMTQY-NGLPNYNQSA-N
XLogP5.25
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide (CID 171503300) is 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/C(c1cccc(-c2n[nH]c3c(CN4CCC4)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is NRIURZGUDMMTQY-NGLPNYNQSA-N. The full InChI is InChI=1S/C25H28F3N7/c1-34(14-29)24(30)21(15-5-2-6-15)16-7-3-8-17(11-16)22-18-12-20(25(26,27)28)31-19(23(18)33-32-22)13-35-9-4-10-35/h3,7-8,11-12,14-15,21,29-30H,2,4-6,9-10,13H2,1H3,(H,32,33)/b29-14+,30-24-.
What are the key properties of 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 483.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 171503300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).