(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C26H22F3N3O5S — CID 122685621

IUPAC(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)19-6-8-20(9-7-19)36-21-4-1-3-17(13-21)15-31-25(33)22-5-2-12-32(22)38(34,35)24-14-18-16-30-11-10-23(18)37-24/h1,3-4,6-11,13-14,16,22H,2,5,12,15H2,(H,31,33)/t22-/m0/s1
InChIKeyWEBOJPUBCJOWMY-QFIPXVFZSA-N
MW545.54 g/mol
LogP5.11
Rot. Bonds7

About (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685621) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685621
Molecular FormulaC26H22F3N3O5S
Molecular Weight545.54 g/mol
Exact Mass545.12
IUPAC Name(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)19-6-8-20(9-7-19)36-21-4-1-3-17(13-21)15-31-25(33)22-5-2-12-32(22)38(34,35)24-14-18-16-30-11-10-23(18)37-24/h1,3-4,6-11,13-14,16,22H,2,5,12,15H2,(H,31,33)/t22-/m0/s1
InChIKeyWEBOJPUBCJOWMY-QFIPXVFZSA-N
XLogP5.11
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685621) is (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1.
What is the InChIKey of (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WEBOJPUBCJOWMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c27-26(28,29)19-6-8-20(9-7-19)36-21-4-1-3-17(13-21)15-31-25(33)22-5-2-12-32(22)38(34,35)24-14-18-16-30-11-10-23(18)37-24/h1,3-4,6-11,13-14,16,22H,2,5,12,15H2,(H,31,33)/t22-/m0/s1.
What are the key properties of (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).