1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide

C24H20F4N5O2+ — CID 162553002

IUPAC1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)[N+]1(c2ccc(CCF)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H19F4N5O2/c25-9-7-15-1-4-17(13-20(15)24(26,27)28)33(11-12-33)23(34)31-16-2-5-18(6-3-16)35-21-8-10-29-22-19(21)14-30-32-22/h1-6,8,10,13-14H,7,9,11-12H2,(H-,29,30,31,32,34)/p+1
InChIKeyJVDJCHSDNKVNTI-UHFFFAOYSA-O
MW486.45 g/mol
LogP5.83
Rot. Bonds6

About 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide

1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide (PubChem CID 162553002) has the molecular formula C24H20F4N5O2+ and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide
PubChem CID162553002
Molecular FormulaC24H20F4N5O2+
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)[N+]1(c2ccc(CCF)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H19F4N5O2/c25-9-7-15-1-4-17(13-20(15)24(26,27)28)33(11-12-33)23(34)31-16-2-5-18(6-3-16)35-21-8-10-29-22-19(21)14-30-32-22/h1-6,8,10,13-14H,7,9,11-12H2,(H-,29,30,31,32,34)/p+1
InChIKeyJVDJCHSDNKVNTI-UHFFFAOYSA-O
XLogP5.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide?
The IUPAC name of 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide (CID 162553002) is 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)[N+]1(c2ccc(CCF)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide?
The InChIKey is JVDJCHSDNKVNTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19F4N5O2/c25-9-7-15-1-4-17(13-20(15)24(26,27)28)33(11-12-33)23(34)31-16-2-5-18(6-3-16)35-21-8-10-29-22-19(21)14-30-32-22/h1-6,8,10,13-14H,7,9,11-12H2,(H-,29,30,31,32,34)/p+1.
What are the key properties of 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide?
1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide is sourced from PubChem (CID 162553002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).