1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C27H33ClN4O5S — CID 156781982

About 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781982) has the molecular formula C27H33ClN4O5S and a molecular weight of 561.10 g/mol. Its IUPAC name is 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156781982
• Molecular Formula: C27H33ClN4O5S
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: C[C@]1(O)CCN(c2cccc(S(=O)(=O)NC(=O)C3(Oc4cc(Cl)ccc4N4CCC5(CC4)CC5)CC3)n2)C1
• InChI: InChI=1S/C27H33ClN4O5S/c1-25(34)11-14-32(18-25)22-3-2-4-23(29-22)38(35,36)30-24(33)27(9-10-27)37-21-17-19(28)5-6-20(21)31-15-12-26(7-8-26)13-16-31/h2-6,17,34H,7-16,18H2,1H3,(H,30,33)/t25-/m0/s1
• InChIKey: UZVOIUFTYKHKGA-VWLOTQADSA-N
• XLogP: 3.49
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781982) is 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is C[C@]1(O)CCN(c2cccc(S(=O)(=O)NC(=O)C3(Oc4cc(Cl)ccc4N4CCC5(CC4)CC5)CC3)n2)C1.

What is the InChIKey of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is UZVOIUFTYKHKGA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33ClN4O5S/c1-25(34)11-14-32(18-25)22-3-2-4-23(29-22)38(35,36)30-24(33)27(9-10-27)37-21-17-19(28)5-6-20(21)31-15-12-26(7-8-26)13-16-31/h2-6,17,34H,7-16,18H2,1H3,(H,30,33)/t25-/m0/s1.

What are the key properties of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 561.10 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).