5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C32H33F3N5O3+ — CID 158587055

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1[nH][n+](CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1CCCC2
InChIInChI=1S/C32H32F3N5O3/c1-3-43-32-24-7-4-5-9-28(24)40(39-32)18-29(41)38-27(15-19-13-21(33)17-22(34)14-19)30-23(8-6-12-37-30)20-10-11-26(35)25(16-20)31(42)36-2/h6,8,10-14,16-17,27H,3-5,7,9,15,18H2,1-2H3,(H2,36,38,41,42)/p+1/t27-/m0/s1
InChIKeyVFOGWVPFHOSYOX-MHZLTWQESA-O
MW592.64 g/mol
LogP4.52
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158587055) has the molecular formula C32H33F3N5O3+ and a molecular weight of 592.64 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID158587055
Molecular FormulaC32H33F3N5O3+
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1[nH][n+](CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1CCCC2
InChIInChI=1S/C32H32F3N5O3/c1-3-43-32-24-7-4-5-9-28(24)40(39-32)18-29(41)38-27(15-19-13-21(33)17-22(34)14-19)30-23(8-6-12-37-30)20-10-11-26(35)25(16-20)31(42)36-2/h6,8,10-14,16-17,27H,3-5,7,9,15,18H2,1-2H3,(H2,36,38,41,42)/p+1/t27-/m0/s1
InChIKeyVFOGWVPFHOSYOX-MHZLTWQESA-O
XLogP4.52
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158587055) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CCOc1[nH][n+](CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1CCCC2.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is VFOGWVPFHOSYOX-MHZLTWQESA-O. The full InChI is InChI=1S/C32H32F3N5O3/c1-3-43-32-24-7-4-5-9-28(24)40(39-32)18-29(41)38-27(15-19-13-21(33)17-22(34)14-19)30-23(8-6-12-37-30)20-10-11-26(35)25(16-20)31(42)36-2/h6,8,10-14,16-17,27H,3-5,7,9,15,18H2,1-2H3,(H2,36,38,41,42)/p+1/t27-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 592.64 g/mol, XLogP of 4.52, 10 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-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158587055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).