N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide

C27H26F3N3O5S — CID 175151797

IUPACN-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@@H](O)C4)n3)CC2)c1C(F)(F)F
InChIInChI=1S/C27H26F3N3O5S/c1-17-10-11-20(18-6-3-2-4-7-18)24(23(17)27(28,29)30)38-26(13-14-26)25(35)32-39(36,37)22-9-5-8-21(31-22)33-15-12-19(34)16-33/h2-11,19,34H,12-16H2,1H3,(H,32,35)/t19-/m1/s1
InChIKeyZSQKQDJDXIGEJH-LJQANCHMSA-N
MW561.58 g/mol
LogP4.06
Rot. Bonds7

About N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide

N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide (PubChem CID 175151797) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide
PubChem CID175151797
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC NameN-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@@H](O)C4)n3)CC2)c1C(F)(F)F
InChIInChI=1S/C27H26F3N3O5S/c1-17-10-11-20(18-6-3-2-4-7-18)24(23(17)27(28,29)30)38-26(13-14-26)25(35)32-39(36,37)22-9-5-8-21(31-22)33-15-12-19(34)16-33/h2-11,19,34H,12-16H2,1H3,(H,32,35)/t19-/m1/s1
InChIKeyZSQKQDJDXIGEJH-LJQANCHMSA-N
XLogP4.06
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide (CID 175151797) is N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide is Cc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@@H](O)C4)n3)CC2)c1C(F)(F)F.
What is the InChIKey of N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide?
The InChIKey is ZSQKQDJDXIGEJH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26F3N3O5S/c1-17-10-11-20(18-6-3-2-4-7-18)24(23(17)27(28,29)30)38-26(13-14-26)25(35)32-39(36,37)22-9-5-8-21(31-22)33-15-12-19(34)16-33/h2-11,19,34H,12-16H2,1H3,(H,32,35)/t19-/m1/s1.
What are the key properties of N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide?
N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethyl)phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 175151797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).