N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

C32H33F4N5O6S — CID 122503103

IUPACN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1-c1nc(C)no1
InChIInChI=1S/C32H33F4N5O6S/c1-17-38-28(47-40-17)21-12-9-19(13-23(21)45-6)27(42)37-15-31(43,32(34,35)36)24-14-22-26(25(39-24)18-7-10-20(33)11-8-18)46-16-30(22,5)41-48(44)29(2,3)4/h7-14,41,43H,15-16H2,1-6H3,(H,37,42)/t30-,31-,48?/m1/s1
InChIKeyQJLNMILKFGQTSM-ZLQFHHKBSA-N
MW691.70 g/mol
LogP5.09
Rot. Bonds9

About N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 122503103) has the molecular formula C32H33F4N5O6S and a molecular weight of 691.70 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID122503103
Molecular FormulaC32H33F4N5O6S
Molecular Weight691.70 g/mol
Exact Mass691.21
IUPAC NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1-c1nc(C)no1
InChIInChI=1S/C32H33F4N5O6S/c1-17-38-28(47-40-17)21-12-9-19(13-23(21)45-6)27(42)37-15-31(43,32(34,35)36)24-14-22-26(25(39-24)18-7-10-20(33)11-8-18)46-16-30(22,5)41-48(44)29(2,3)4/h7-14,41,43H,15-16H2,1-6H3,(H,37,42)/t30-,31-,48?/m1/s1
InChIKeyQJLNMILKFGQTSM-ZLQFHHKBSA-N
XLogP5.09
TPSA148.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 122503103) is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1-c1nc(C)no1.
What is the InChIKey of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is QJLNMILKFGQTSM-ZLQFHHKBSA-N. The full InChI is InChI=1S/C32H33F4N5O6S/c1-17-38-28(47-40-17)21-12-9-19(13-23(21)45-6)27(42)37-15-31(43,32(34,35)36)24-14-22-26(25(39-24)18-7-10-20(33)11-8-18)46-16-30(22,5)41-48(44)29(2,3)4/h7-14,41,43H,15-16H2,1-6H3,(H,37,42)/t30-,31-,48?/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 691.70 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 122503103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).