2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide

C27H36N4O4S — CID 155781213

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide
SMILESC[C@H](O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C27H36N4O4S/c1-19(32)18-28-24-10-9-23(25(30-24)31-15-13-27(11-12-27)14-16-31)26(33)29-20-5-4-8-22(17-20)36(34,35)21-6-2-3-7-21/h4-5,8-10,17,19,21,32H,2-3,6-7,11-16,18H2,1H3,(H,28,30)(H,29,33)/t19-/m0/s1
InChIKeyKFSGNVPCWHTYCZ-IBGZPJMESA-N
MW512.68 g/mol
LogP4.22
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide (PubChem CID 155781213) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide
PubChem CID155781213
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide
SMILESC[C@H](O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C27H36N4O4S/c1-19(32)18-28-24-10-9-23(25(30-24)31-15-13-27(11-12-27)14-16-31)26(33)29-20-5-4-8-22(17-20)36(34,35)21-6-2-3-7-21/h4-5,8-10,17,19,21,32H,2-3,6-7,11-16,18H2,1H3,(H,28,30)(H,29,33)/t19-/m0/s1
InChIKeyKFSGNVPCWHTYCZ-IBGZPJMESA-N
XLogP4.22
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide (CID 155781213) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide is C[C@H](O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide?
The InChIKey is KFSGNVPCWHTYCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-19(32)18-28-24-10-9-23(25(30-24)31-15-13-27(11-12-27)14-16-31)26(33)29-20-5-4-8-22(17-20)36(34,35)21-6-2-3-7-21/h4-5,8-10,17,19,21,32H,2-3,6-7,11-16,18H2,1H3,(H,28,30)(H,29,33)/t19-/m0/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).