N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide

C34H41F4N3O6S — CID 122503453

IUPACN-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide
SMILESCCC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc(CC[C@@H](C)O)c(OC)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H41F4N3O6S/c1-7-32(41-48(45)31(3,4)5)19-47-29-25(32)17-27(40-28(29)22-12-14-24(35)15-13-22)33(44,34(36,37)38)18-39-30(43)23-11-10-21(9-8-20(2)42)26(16-23)46-6/h10-17,20,41-42,44H,7-9,18-19H2,1-6H3,(H,39,43)/t20-,32?,33?,48?/m1/s1
InChIKeyBBEUBWDPDRFVNE-QVFNEQKFSA-N
MW695.78 g/mol
LogP5.44
Rot. Bonds12

About N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide

N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide (PubChem CID 122503453) has the molecular formula C34H41F4N3O6S and a molecular weight of 695.78 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide
PubChem CID122503453
Molecular FormulaC34H41F4N3O6S
Molecular Weight695.78 g/mol
Exact Mass695.27
IUPAC NameN-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide
SMILESCCC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc(CC[C@@H](C)O)c(OC)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H41F4N3O6S/c1-7-32(41-48(45)31(3,4)5)19-47-29-25(32)17-27(40-28(29)22-12-14-24(35)15-13-22)33(44,34(36,37)38)18-39-30(43)23-11-10-21(9-8-20(2)42)26(16-23)46-6/h10-17,20,41-42,44H,7-9,18-19H2,1-6H3,(H,39,43)/t20-,32?,33?,48?/m1/s1
InChIKeyBBEUBWDPDRFVNE-QVFNEQKFSA-N
XLogP5.44
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide (CID 122503453) is N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide is CCC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc(CC[C@@H](C)O)c(OC)c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide?
The InChIKey is BBEUBWDPDRFVNE-QVFNEQKFSA-N. The full InChI is InChI=1S/C34H41F4N3O6S/c1-7-32(41-48(45)31(3,4)5)19-47-29-25(32)17-27(40-28(29)22-12-14-24(35)15-13-22)33(44,34(36,37)38)18-39-30(43)23-11-10-21(9-8-20(2)42)26(16-23)46-6/h10-17,20,41-42,44H,7-9,18-19H2,1-6H3,(H,39,43)/t20-,32?,33?,48?/m1/s1.
What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide?
N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide has a molecular weight of 695.78 g/mol, XLogP of 5.44, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(tert-butylsulfinylamino)-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(3R)-3-hydroxybutyl]-3-methoxybenzamide is sourced from PubChem (CID 122503453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).