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

C30H29F2N5O2 — CID 71204570

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-ethyl-5-[(Z)-prop-1-enyl]imidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESC/C=C\c1c(CC)ncn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H29F2N5O2/c1-3-7-27-25(4-2)35-18-37(27)17-28(38)36-26(14-19-12-22(31)16-23(32)13-19)29-24(10-6-11-34-29)20-8-5-9-21(15-20)30(33)39/h3,5-13,15-16,18,26H,4,14,17H2,1-2H3,(H2,33,39)(H,36,38)/b7-3-/t26-/m0/s1
InChIKeyXVIHZQGBXBGLLA-SHYUWENMSA-N
MW529.59 g/mol
LogP5.02
Rot. Bonds10

About 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

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 (PubChem CID 71204570) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-ethyl-5-[(Z)-prop-1-enyl]imidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71204570
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-ethyl-5-[(Z)-prop-1-enyl]imidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESC/C=C\c1c(CC)ncn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H29F2N5O2/c1-3-7-27-25(4-2)35-18-37(27)17-28(38)36-26(14-19-12-22(31)16-23(32)13-19)29-24(10-6-11-34-29)20-8-5-9-21(15-20)30(33)39/h3,5-13,15-16,18,26H,4,14,17H2,1-2H3,(H2,33,39)(H,36,38)/b7-3-/t26-/m0/s1
InChIKeyXVIHZQGBXBGLLA-SHYUWENMSA-N
XLogP5.02
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
CID 135215958
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-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 123747115
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-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186797
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78023780
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-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186941
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
4-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]pyridine-2-carboxamide
CID 144505376
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\c1c(CC)ncn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1.
What is the InChIKey of 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?
The InChIKey is XVIHZQGBXBGLLA-SHYUWENMSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-3-7-27-25(4-2)35-18-37(27)17-28(38)36-26(14-19-12-22(31)16-23(32)13-19)29-24(10-6-11-34-29)20-8-5-9-21(15-20)30(33)39/h3,5-13,15-16,18,26H,4,14,17H2,1-2H3,(H2,33,39)(H,36,38)/b7-3-/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.59 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71204570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).