N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide

C33H34F4N4O6S — CID 139332185

IUPACN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(CO)nc12
InChIInChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)17-47-28-23(31)14-25(40-27(28)18-6-9-21(34)10-7-18)32(44,33(35,36)37)16-38-29(43)20-12-19-8-11-22(15-42)39-26(19)24(13-20)46-5/h6-14,41-42,44H,15-17H2,1-5H3,(H,38,43)/t31-,32?,48?/m1/s1
InChIKeyDODZDWBKEIWHHG-DMKYUCQOSA-N
MW690.72 g/mol
LogP4.78
Rot. Bonds9

About N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide

N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide (PubChem CID 139332185) has the molecular formula C33H34F4N4O6S and a molecular weight of 690.72 g/mol. Its IUPAC name is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
PubChem CID139332185
Molecular FormulaC33H34F4N4O6S
Molecular Weight690.72 g/mol
Exact Mass690.21
IUPAC NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(CO)nc12
InChIInChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)17-47-28-23(31)14-25(40-27(28)18-6-9-21(34)10-7-18)32(44,33(35,36)37)16-38-29(43)20-12-19-8-11-22(15-42)39-26(19)24(13-20)46-5/h6-14,41-42,44H,15-17H2,1-5H3,(H,38,43)/t31-,32?,48?/m1/s1
InChIKeyDODZDWBKEIWHHG-DMKYUCQOSA-N
XLogP4.78
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.72
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide (CID 139332185) is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(CO)nc12.
What is the InChIKey of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The InChIKey is DODZDWBKEIWHHG-DMKYUCQOSA-N. The full InChI is InChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)17-47-28-23(31)14-25(40-27(28)18-6-9-21(34)10-7-18)32(44,33(35,36)37)16-38-29(43)20-12-19-8-11-22(15-42)39-26(19)24(13-20)46-5/h6-14,41-42,44H,15-17H2,1-5H3,(H,38,43)/t31-,32?,48?/m1/s1.
What are the key properties of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide has a molecular weight of 690.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 139332185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).