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

C33H29F3N4O3 — CID 147785651

IUPAC5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1
InChIInChI=1S/C33H29F3N4O3/c1-17(41)30-28-12-18-8-22(9-18)32(28)40(39-30)16-25(42)13-21(7-19-10-23(34)15-24(35)11-19)31-26(3-2-6-38-31)20-4-5-29(36)27(14-20)33(37)43/h2-6,10-11,14-15,18,21-22H,7-9,12-13,16H2,1H3,(H2,37,43)/t18?,21-,22?/m1/s1
InChIKeyHIQDOYALLVVHGQ-NFOQDIRWSA-N
MW586.61 g/mol
LogP5.70
Rot. Bonds10

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

5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147785651) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID147785651
Molecular FormulaC33H29F3N4O3
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1
InChIInChI=1S/C33H29F3N4O3/c1-17(41)30-28-12-18-8-22(9-18)32(28)40(39-30)16-25(42)13-21(7-19-10-23(34)15-24(35)11-19)31-26(3-2-6-38-31)20-4-5-29(36)27(14-20)33(37)43/h2-6,10-11,14-15,18,21-22H,7-9,12-13,16H2,1H3,(H2,37,43)/t18?,21-,22?/m1/s1
InChIKeyHIQDOYALLVVHGQ-NFOQDIRWSA-N
XLogP5.70
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 147785651) is 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1.
What is the InChIKey of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is HIQDOYALLVVHGQ-NFOQDIRWSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-17(41)30-28-12-18-8-22(9-18)32(28)40(39-30)16-25(42)13-21(7-19-10-23(34)15-24(35)11-19)31-26(3-2-6-38-31)20-4-5-29(36)27(14-20)33(37)43/h2-6,10-11,14-15,18,21-22H,7-9,12-13,16H2,1H3,(H2,37,43)/t18?,21-,22?/m1/s1.
What are the key properties of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 586.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147785651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).