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

C30H22F4N4O3 — CID 71204627

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3ccc(F)cc32)ccc1F
InChIInChI=1S/C30H22F4N4O3/c31-17-4-6-25-21(13-17)22(30(41)38-25)14-27(39)37-26(10-15-8-18(32)12-19(33)9-15)28-20(2-1-7-36-28)16-3-5-24(34)23(11-16)29(35)40/h1-9,11-13,22,26H,10,14H2,(H2,35,40)(H,37,39)(H,38,41)/t22?,26-/m0/s1
InChIKeyCNKWCPVKLHEPAT-XGCAABAXSA-N
MW562.52 g/mol
LogP4.93
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204627) has the molecular formula C30H22F4N4O3 and a molecular weight of 562.52 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204627
Molecular FormulaC30H22F4N4O3
Molecular Weight562.52 g/mol
Exact Mass562.16
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3ccc(F)cc32)ccc1F
InChIInChI=1S/C30H22F4N4O3/c31-17-4-6-25-21(13-17)22(30(41)38-25)14-27(39)37-26(10-15-8-18(32)12-19(33)9-15)28-20(2-1-7-36-28)16-3-5-24(34)23(11-16)29(35)40/h1-9,11-13,22,26H,10,14H2,(H2,35,40)(H,37,39)(H,38,41)/t22?,26-/m0/s1
InChIKeyCNKWCPVKLHEPAT-XGCAABAXSA-N
XLogP4.93
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204627) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3ccc(F)cc32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is CNKWCPVKLHEPAT-XGCAABAXSA-N. The full InChI is InChI=1S/C30H22F4N4O3/c31-17-4-6-25-21(13-17)22(30(41)38-25)14-27(39)37-26(10-15-8-18(32)12-19(33)9-15)28-20(2-1-7-36-28)16-3-5-24(34)23(11-16)29(35)40/h1-9,11-13,22,26H,10,14H2,(H2,35,40)(H,37,39)(H,38,41)/t22?,26-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 562.52 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).