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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide

C34H35F4N3O6S — CID 122503449

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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide
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)cc2ccc(CO)cc12
InChIInChI=1S/C34H35F4N3O6S/c1-31(2,3)48(45)41-32(4)18-47-29-25(32)15-27(40-28(29)20-8-10-23(35)11-9-20)33(44,34(36,37)38)17-39-30(43)22-13-21-7-6-19(16-42)12-24(21)26(14-22)46-5/h6-15,41-42,44H,16-18H2,1-5H3,(H,39,43)/t32-,33-,48?/m1/s1
InChIKeyKXEKHKHRBJRROA-VQWCURFZSA-N
MW689.73 g/mol
LogP5.38
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide

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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide (PubChem CID 122503449) has the molecular formula C34H35F4N3O6S and a molecular weight of 689.73 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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide.

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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide
PubChem CID122503449
Molecular FormulaC34H35F4N3O6S
Molecular Weight689.73 g/mol
Exact Mass689.22
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide
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)cc2ccc(CO)cc12
InChIInChI=1S/C34H35F4N3O6S/c1-31(2,3)48(45)41-32(4)18-47-29-25(32)15-27(40-28(29)20-8-10-23(35)11-9-20)33(44,34(36,37)38)17-39-30(43)22-13-21-7-6-19(16-42)12-24(21)26(14-22)46-5/h6-15,41-42,44H,16-18H2,1-5H3,(H,39,43)/t32-,33-,48?/m1/s1
InChIKeyKXEKHKHRBJRROA-VQWCURFZSA-N
XLogP5.38
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.73
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide 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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide?
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide (CID 122503449) 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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide.
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide?
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide 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)cc2ccc(CO)cc12.
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide?
The InChIKey is KXEKHKHRBJRROA-VQWCURFZSA-N. The full InChI is InChI=1S/C34H35F4N3O6S/c1-31(2,3)48(45)41-32(4)18-47-29-25(32)15-27(40-28(29)20-8-10-23(35)11-9-20)33(44,34(36,37)38)17-39-30(43)22-13-21-7-6-19(16-42)12-24(21)26(14-22)46-5/h6-15,41-42,44H,16-18H2,1-5H3,(H,39,43)/t32-,33-,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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide?
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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide has a molecular weight of 689.73 g/mol, XLogP of 5.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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]-6-(hydroxymethyl)-4-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 122503449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).