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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

C33H34F4N4O6S — CID 122503114

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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)18-47-28-23(31)16-25(40-27(28)19-7-9-22(34)10-8-19)32(44,33(35,36)37)17-39-29(43)21-14-20-6-5-11-38-26(20)24(15-21)46-13-12-42/h5-11,14-16,41-42,44H,12-13,17-18H2,1-4H3,(H,39,43)/t31-,32-,48?/m1/s1
InChIKeyITJBPKGSVARMSG-HEXGBCDHSA-N
MW690.72 g/mol
LogP4.65
Rot. Bonds10

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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (PubChem CID 122503114) has the molecular formula C33H34F4N4O6S and a molecular weight of 690.72 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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
PubChem CID122503114
Molecular FormulaC33H34F4N4O6S
Molecular Weight690.72 g/mol
Exact Mass690.21
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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)18-47-28-23(31)16-25(40-27(28)19-7-9-22(34)10-8-19)32(44,33(35,36)37)17-39-29(43)21-14-20-6-5-11-38-26(20)24(15-21)46-13-12-42/h5-11,14-16,41-42,44H,12-13,17-18H2,1-4H3,(H,39,43)/t31-,32-,48?/m1/s1
InChIKeyITJBPKGSVARMSG-HEXGBCDHSA-N
XLogP4.65
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.72
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (CID 122503114) 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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The InChIKey is ITJBPKGSVARMSG-HEXGBCDHSA-N. The full InChI is InChI=1S/C33H34F4N4O6S/c1-30(2,3)48(45)41-31(4)18-47-28-23(31)16-25(40-27(28)19-7-9-22(34)10-8-19)32(44,33(35,36)37)17-39-29(43)21-14-20-6-5-11-38-26(20)24(15-21)46-13-12-42/h5-11,14-16,41-42,44H,12-13,17-18H2,1-4H3,(H,39,43)/t31-,32-,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]-8-(2-hydroxyethoxy)quinoline-6-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide has a molecular weight of 690.72 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 122503114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).