2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide

C25H29F3N4O3S — CID 154957723

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide
SMILES[H]N=[S@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1
InChIInChI=1S/C25H29F3N4O3S/c26-25(27,28)12-15-35-22-3-1-2-21(30-22)31-23(33)19-7-6-18(36(29,34)17-4-5-17)16-20(19)32-13-10-24(8-9-24)11-14-32/h1-3,6-7,16-17,29H,4-5,8-15H2,(H,30,31,33)/t36-/m1/s1
InChIKeyUIOCGPYWPCBUBN-PSXMRANNSA-N
MW522.59 g/mol
LogP5.61
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide (PubChem CID 154957723) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide
PubChem CID154957723
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide
SMILES[H]N=[S@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1
InChIInChI=1S/C25H29F3N4O3S/c26-25(27,28)12-15-35-22-3-1-2-21(30-22)31-23(33)19-7-6-18(36(29,34)17-4-5-17)16-20(19)32-13-10-24(8-9-24)11-14-32/h1-3,6-7,16-17,29H,4-5,8-15H2,(H,30,31,33)/t36-/m1/s1
InChIKeyUIOCGPYWPCBUBN-PSXMRANNSA-N
XLogP5.61
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide (CID 154957723) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide is [H]N=[S@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?
The InChIKey is UIOCGPYWPCBUBN-PSXMRANNSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c26-25(27,28)12-15-35-22-3-1-2-21(30-22)31-23(33)19-7-6-18(36(29,34)17-4-5-17)16-20(19)32-13-10-24(8-9-24)11-14-32/h1-3,6-7,16-17,29H,4-5,8-15H2,(H,30,31,33)/t36-/m1/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide has a molecular weight of 522.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 154957723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).