N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide

C31H28F2N4O4S — CID 71204332

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide
SMILESCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C31H28F2N4O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38)/t29-/m0/s1
InChIKeyJQXSIPYZULAJRH-LJAQVGFWSA-N
MW590.65 g/mol
LogP5.53
Rot. Bonds10

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide (PubChem CID 71204332) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide
PubChem CID71204332
Molecular FormulaC31H28F2N4O4S
Molecular Weight590.65 g/mol
Exact Mass590.18
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide
SMILESCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C31H28F2N4O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38)/t29-/m0/s1
InChIKeyJQXSIPYZULAJRH-LJAQVGFWSA-N
XLogP5.53
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide (CID 71204332) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide is COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide?
The InChIKey is JQXSIPYZULAJRH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38)/t29-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide has a molecular weight of 590.65 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide is sourced from PubChem (CID 71204332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).