5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H25F3N4O2 — CID 71186993

IUPAC5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc4ccccc4c32)ccc1F
InChIInChI=1S/C34H25F3N4O2/c35-24-14-20(15-25(36)18-24)16-30(32-26(6-3-12-39-32)23-9-10-29(37)28(17-23)34(38)43)40-31(42)19-41-13-11-22-8-7-21-4-1-2-5-27(21)33(22)41/h1-15,17-18,30H,16,19H2,(H2,38,43)(H,40,42)/t30-/m0/s1
InChIKeyBNDRQSDKPUXFRU-PMERELPUSA-N
MW578.59 g/mol
LogP6.47
Rot. Bonds8

About 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186993) has the molecular formula C34H25F3N4O2 and a molecular weight of 578.59 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71186993
Molecular FormulaC34H25F3N4O2
Molecular Weight578.59 g/mol
Exact Mass578.19
IUPAC Name5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc4ccccc4c32)ccc1F
InChIInChI=1S/C34H25F3N4O2/c35-24-14-20(15-25(36)18-24)16-30(32-26(6-3-12-39-32)23-9-10-29(37)28(17-23)34(38)43)40-31(42)19-41-13-11-22-8-7-21-4-1-2-5-27(21)33(22)41/h1-15,17-18,30H,16,19H2,(H2,38,43)(H,40,42)/t30-/m0/s1
InChIKeyBNDRQSDKPUXFRU-PMERELPUSA-N
XLogP6.47
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 135215957
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204469
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162606
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-[(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-[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
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)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 129129867
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467
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-[(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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186993) is 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc4ccccc4c32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is BNDRQSDKPUXFRU-PMERELPUSA-N. The full InChI is InChI=1S/C34H25F3N4O2/c35-24-14-20(15-25(36)18-24)16-30(32-26(6-3-12-39-32)23-9-10-29(37)28(17-23)34(38)43)40-31(42)19-41-13-11-22-8-7-21-4-1-2-5-27(21)33(22)41/h1-15,17-18,30H,16,19H2,(H2,38,43)(H,40,42)/t30-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 578.59 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).