2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide

C29H37F2N5O3S — CID 163677510

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C29H37F2N5O3S/c1-20-16-25(32-26(17-20)36-14-10-29(30,31)11-15-36)33-27(37)23-5-4-22(34-40(38,39)19-21-2-3-21)18-24(23)35-12-8-28(6-7-28)9-13-35/h4-5,16-18,21,34H,2-3,6-15,19H2,1H3,(H,32,33,37)
InChIKeyJHYRJLLEZPDTSS-UHFFFAOYSA-N
MW573.71 g/mol
LogP5.41
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide (PubChem CID 163677510) has the molecular formula C29H37F2N5O3S and a molecular weight of 573.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide
PubChem CID163677510
Molecular FormulaC29H37F2N5O3S
Molecular Weight573.71 g/mol
Exact Mass573.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C29H37F2N5O3S/c1-20-16-25(32-26(17-20)36-14-10-29(30,31)11-15-36)33-27(37)23-5-4-22(34-40(38,39)19-21-2-3-21)18-24(23)35-12-8-28(6-7-28)9-13-35/h4-5,16-18,21,34H,2-3,6-15,19H2,1H3,(H,32,33,37)
InChIKeyJHYRJLLEZPDTSS-UHFFFAOYSA-N
XLogP5.41
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.41
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-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide (CID 163677510) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide?
The InChIKey is JHYRJLLEZPDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O3S/c1-20-16-25(32-26(17-20)36-14-10-29(30,31)11-15-36)33-27(37)23-5-4-22(34-40(38,39)19-21-2-3-21)18-24(23)35-12-8-28(6-7-28)9-13-35/h4-5,16-18,21,34H,2-3,6-15,19H2,1H3,(H,32,33,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide has a molecular weight of 573.71 g/mol, XLogP of 5.41, 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-(cyclopropylmethylsulfonylamino)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 163677510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).