3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H23F3N4O3 — CID 71185246

IUPAC3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccc(F)cc32)c1
InChIInChI=1S/C30H23F3N4O3/c31-19-6-7-25-23(14-19)24(30(40)37-25)15-27(38)36-26(11-16-9-20(32)13-21(33)10-16)28-22(5-2-8-35-28)17-3-1-4-18(12-17)29(34)39/h1-10,12-14,24,26H,11,15H2,(H2,34,39)(H,36,38)(H,37,40)/t24-,26?/m0/s1
InChIKeyBXXNGSMCCPDHHM-QSAPEBAKSA-N
MW544.53 g/mol
LogP4.79
Rot. Bonds8

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71185246) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71185246
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccc(F)cc32)c1
InChIInChI=1S/C30H23F3N4O3/c31-19-6-7-25-23(14-19)24(30(40)37-25)15-27(38)36-26(11-16-9-20(32)13-21(33)10-16)28-22(5-2-8-35-28)17-3-1-4-18(12-17)29(34)39/h1-10,12-14,24,26H,11,15H2,(H2,34,39)(H,36,38)(H,37,40)/t24-,26?/m0/s1
InChIKeyBXXNGSMCCPDHHM-QSAPEBAKSA-N
XLogP4.79
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71185246) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccc(F)cc32)c1.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is BXXNGSMCCPDHHM-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c31-19-6-7-25-23(14-19)24(30(40)37-25)15-27(38)36-26(11-16-9-20(32)13-21(33)10-16)28-22(5-2-8-35-28)17-3-1-4-18(12-17)29(34)39/h1-10,12-14,24,26H,11,15H2,(H2,34,39)(H,36,38)(H,37,40)/t24-,26?/m0/s1.
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 544.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71185246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).