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

C29H22F3N5O3 — CID 71204469

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)[nH]c3ccccc32)ccc1F
InChIInChI=1S/C29H22F3N5O3/c30-18-10-16(11-19(31)14-18)12-24(35-26(38)15-37-25-6-2-1-5-23(25)36-29(37)40)27-20(4-3-9-34-27)17-7-8-22(32)21(13-17)28(33)39/h1-11,13-14,24H,12,15H2,(H2,33,39)(H,35,38)(H,36,40)/t24-/m0/s1
InChIKeyRZCBJRMBBMHHFU-DEOSSOPVSA-N
MW545.52 g/mol
LogP4.01
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204469) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204469
Molecular FormulaC29H22F3N5O3
Molecular Weight545.52 g/mol
Exact Mass545.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)[nH]c3ccccc32)ccc1F
InChIInChI=1S/C29H22F3N5O3/c30-18-10-16(11-19(31)14-18)12-24(35-26(38)15-37-25-6-2-1-5-23(25)36-29(37)40)27-20(4-3-9-34-27)17-7-8-22(32)21(13-17)28(33)39/h1-11,13-14,24H,12,15H2,(H2,33,39)(H,35,38)(H,36,40)/t24-/m0/s1
InChIKeyRZCBJRMBBMHHFU-DEOSSOPVSA-N
XLogP4.01
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204380
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78024310
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78035714
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186840
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 129129523
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150233
5-[2-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150353
5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118357823
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 135215957
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185371

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204469) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)[nH]c3ccccc32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is RZCBJRMBBMHHFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c30-18-10-16(11-19(31)14-18)12-24(35-26(38)15-37-25-6-2-1-5-23(25)36-29(37)40)27-20(4-3-9-34-27)17-7-8-22(32)21(13-17)28(33)39/h1-11,13-14,24H,12,15H2,(H2,33,39)(H,35,38)(H,36,40)/t24-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 545.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).