5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C32H27F3N4O3 — CID 146971195

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C=O)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H27F3N4O3/c33-22-9-18(10-23(34)14-22)6-20(30-25(2-1-5-37-30)19-3-4-28(35)26(13-19)32(36)42)12-24(41)15-39-31-21-7-17(8-21)11-27(31)29(16-40)38-39/h1-5,9-10,13-14,16-17,20-21H,6-8,11-12,15H2,(H2,36,42)/t17?,20-,21?/m1/s1
InChIKeyAMLLZEKAAIQJSZ-TWMPVWRBSA-N
MW572.59 g/mol
LogP5.31
Rot. Bonds10

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 146971195) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID146971195
Molecular FormulaC32H27F3N4O3
Molecular Weight572.59 g/mol
Exact Mass572.20
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C=O)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H27F3N4O3/c33-22-9-18(10-23(34)14-22)6-20(30-25(2-1-5-37-30)19-3-4-28(35)26(13-19)32(36)42)12-24(41)15-39-31-21-7-17(8-21)11-27(31)29(16-40)38-39/h1-5,9-10,13-14,16-17,20-21H,6-8,11-12,15H2,(H2,36,42)/t17?,20-,21?/m1/s1
InChIKeyAMLLZEKAAIQJSZ-TWMPVWRBSA-N
XLogP5.31
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

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[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl]-(3-methylphenyl)methanone
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3-[3-[3-[3-(Dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
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5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71184914

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 146971195) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C=O)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is AMLLZEKAAIQJSZ-TWMPVWRBSA-N. The full InChI is InChI=1S/C32H27F3N4O3/c33-22-9-18(10-23(34)14-22)6-20(30-25(2-1-5-37-30)19-3-4-28(35)26(13-19)32(36)42)12-24(41)15-39-31-21-7-17(8-21)11-27(31)29(16-40)38-39/h1-5,9-10,13-14,16-17,20-21H,6-8,11-12,15H2,(H2,36,42)/t17?,20-,21?/m1/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 572.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 146971195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).