2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

C27H30F6N4O6S — CID 154942867

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)C2CNC2)cc1N1CCC2(CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4S.C2HF3O2/c26-25(27,28)10-13-36-22-3-1-2-21(30-22)31-23(33)19-5-4-17(37(34,35)18-15-29-16-18)14-20(19)32-11-8-24(6-7-24)9-12-32;3-2(4,5)1(6)7/h1-5,14,18,29H,6-13,15-16H2,(H,30,31,33);(H,6,7)
InChIKeyQOVKGTFFCBKRBT-UHFFFAOYSA-N
MW652.61 g/mol
LogP4.42
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 154942867) has the molecular formula C27H30F6N4O6S and a molecular weight of 652.61 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID154942867
Molecular FormulaC27H30F6N4O6S
Molecular Weight652.61 g/mol
Exact Mass652.18
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)C2CNC2)cc1N1CCC2(CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4S.C2HF3O2/c26-25(27,28)10-13-36-22-3-1-2-21(30-22)31-23(33)19-5-4-17(37(34,35)18-15-29-16-18)14-20(19)32-11-8-24(6-7-24)9-12-32;3-2(4,5)1(6)7/h1-5,14,18,29H,6-13,15-16H2,(H,30,31,33);(H,6,7)
InChIKeyQOVKGTFFCBKRBT-UHFFFAOYSA-N
XLogP4.42
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.61
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (CID 154942867) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)C2CNC2)cc1N1CCC2(CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QOVKGTFFCBKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S.C2HF3O2/c26-25(27,28)10-13-36-22-3-1-2-21(30-22)31-23(33)19-5-4-17(37(34,35)18-15-29-16-18)14-20(19)32-11-8-24(6-7-24)9-12-32;3-2(4,5)1(6)7/h1-5,14,18,29H,6-13,15-16H2,(H,30,31,33);(H,6,7).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154942867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).