N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

C27H36F2N6O5S — CID 170178548

IUPACN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N6O5S/c1-18(17-36)41(38,39)33-23-15-21(34-11-7-26(5-6-26)8-12-34)20(16-30-23)32-25(37)19-3-4-22(40-2)24(31-19)35-13-9-27(28,29)10-14-35/h3-4,15-16,18,36H,5-14,17H2,1-2H3,(H,30,33)(H,32,37)/t18-/m0/s1
InChIKeyUTJUVKFCHLXVNF-SFHVURJKSA-N
MW594.69 g/mol
LogP3.48
Rot. Bonds9

About N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170178548) has the molecular formula C27H36F2N6O5S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
PubChem CID170178548
Molecular FormulaC27H36F2N6O5S
Molecular Weight594.69 g/mol
Exact Mass594.24
IUPAC NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N6O5S/c1-18(17-36)41(38,39)33-23-15-21(34-11-7-26(5-6-26)8-12-34)20(16-30-23)32-25(37)19-3-4-22(40-2)24(31-19)35-13-9-27(28,29)10-14-35/h3-4,15-16,18,36H,5-14,17H2,1-2H3,(H,30,33)(H,32,37)/t18-/m0/s1
InChIKeyUTJUVKFCHLXVNF-SFHVURJKSA-N
XLogP3.48
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170178548) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1.
What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The InChIKey is UTJUVKFCHLXVNF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H36F2N6O5S/c1-18(17-36)41(38,39)33-23-15-21(34-11-7-26(5-6-26)8-12-34)20(16-30-23)32-25(37)19-3-4-22(40-2)24(31-19)35-13-9-27(28,29)10-14-35/h3-4,15-16,18,36H,5-14,17H2,1-2H3,(H,30,33)(H,32,37)/t18-/m0/s1.
What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170178548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).