1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C26H29F3N4O5S — CID 156782013

IUPAC1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(C(F)(F)F)ccc2N2CC3(CCC3)C2)CC1
InChIInChI=1S/C26H29F3N4O5S/c27-26(28,29)17-5-6-19(33-15-24(16-33)8-2-9-24)20(13-17)38-25(10-11-25)23(35)31-39(36,37)22-4-1-3-21(30-22)32-12-7-18(34)14-32/h1,3-6,13,18,34H,2,7-12,14-16H2,(H,31,35)/t18-/m0/s1
InChIKeyGABZIWZMXBORJP-SFHVURJKSA-N
MW566.60 g/mol
LogP3.08
Rot. Bonds7

About 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782013) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782013
Molecular FormulaC26H29F3N4O5S
Molecular Weight566.60 g/mol
Exact Mass566.18
IUPAC Name1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(C(F)(F)F)ccc2N2CC3(CCC3)C2)CC1
InChIInChI=1S/C26H29F3N4O5S/c27-26(28,29)17-5-6-19(33-15-24(16-33)8-2-9-24)20(13-17)38-25(10-11-25)23(35)31-39(36,37)22-4-1-3-21(30-22)32-12-7-18(34)14-32/h1,3-6,13,18,34H,2,7-12,14-16H2,(H,31,35)/t18-/m0/s1
InChIKeyGABZIWZMXBORJP-SFHVURJKSA-N
XLogP3.08
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782013) is 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(C(F)(F)F)ccc2N2CC3(CCC3)C2)CC1.
What is the InChIKey of 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is GABZIWZMXBORJP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c27-26(28,29)17-5-6-19(33-15-24(16-33)8-2-9-24)20(13-17)38-25(10-11-25)23(35)31-39(36,37)22-4-1-3-21(30-22)32-12-7-18(34)14-32/h1,3-6,13,18,34H,2,7-12,14-16H2,(H,31,35)/t18-/m0/s1.
What are the key properties of 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).