3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

C29H21F4N5O2 — CID 135215958

IUPAC3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3cc(F)c(F)cc32)c1
InChIInChI=1S/C29H21F4N5O2/c30-20-7-16(8-21(31)12-20)9-25(28-22(5-2-6-35-28)17-3-1-4-18(10-17)29(34)40)37-27(39)15-38-26-13-24(33)23(32)11-19(26)14-36-38/h1-8,10-14,25H,9,15H2,(H2,34,40)(H,37,39)/t25-/m0/s1
InChIKeyZDEOBZUFBHBWIF-VWLOTQADSA-N
MW547.51 g/mol
LogP4.85
Rot. Bonds8

About 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (PubChem CID 135215958) has the molecular formula C29H21F4N5O2 and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
PubChem CID135215958
Molecular FormulaC29H21F4N5O2
Molecular Weight547.51 g/mol
Exact Mass547.16
IUPAC Name3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3cc(F)c(F)cc32)c1
InChIInChI=1S/C29H21F4N5O2/c30-20-7-16(8-21(31)12-20)9-25(28-22(5-2-6-35-28)17-3-1-4-18(10-17)29(34)40)37-27(39)15-38-26-13-24(33)23(32)11-19(26)14-36-38/h1-8,10-14,25H,9,15H2,(H2,34,40)(H,37,39)/t25-/m0/s1
InChIKeyZDEOBZUFBHBWIF-VWLOTQADSA-N
XLogP4.85
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 90168103
3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 90150099
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 162163044
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-ethyl-5-[(Z)-prop-1-enyl]imidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71204570
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 123747115
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78023780
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-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186703
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186941

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (CID 135215958) is 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3cc(F)c(F)cc32)c1.
What is the InChIKey of 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The InChIKey is ZDEOBZUFBHBWIF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H21F4N5O2/c30-20-7-16(8-21(31)12-20)9-25(28-22(5-2-6-35-28)17-3-1-4-18(10-17)29(34)40)37-27(39)15-38-26-13-24(33)23(32)11-19(26)14-36-38/h1-8,10-14,25H,9,15H2,(H2,34,40)(H,37,39)/t25-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide has a molecular weight of 547.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 135215958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).