5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H28F3N5O3 — CID 123900096

IUPAC5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C32H28F3N5O3/c1-16(41)29-28-19-4-5-20(12-19)31(28)40(39-29)15-27(42)38-26(11-17-9-21(33)14-22(34)10-17)30-23(3-2-8-37-30)18-6-7-25(35)24(13-18)32(36)43/h2-3,6-10,13-14,19-20,26H,4-5,11-12,15H2,1H3,(H2,36,43)(H,38,42)
InChIKeyAZLJLDDYXXUSGM-UHFFFAOYSA-N
MW587.60 g/mol
LogP5.13
Rot. Bonds9

About 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123900096) has the molecular formula C32H28F3N5O3 and a molecular weight of 587.60 g/mol. Its IUPAC name is 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID123900096
Molecular FormulaC32H28F3N5O3
Molecular Weight587.60 g/mol
Exact Mass587.21
IUPAC Name5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C32H28F3N5O3/c1-16(41)29-28-19-4-5-20(12-19)31(28)40(39-29)15-27(42)38-26(11-17-9-21(33)14-22(34)10-17)30-23(3-2-8-37-30)18-6-7-25(35)24(13-18)32(36)43/h2-3,6-10,13-14,19-20,26H,4-5,11-12,15H2,1H3,(H2,36,43)(H,38,42)
InChIKeyAZLJLDDYXXUSGM-UHFFFAOYSA-N
XLogP5.13
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 150954847
US20230286943, Example 17
CID 162362401
WO2022091056, Example 95
CID 164514333
WO2022091056, Example 109
CID 164514347
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
WO2022091056, Example 64
CID 164514307

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123900096) is 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1.
What is the InChIKey of 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is AZLJLDDYXXUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3/c1-16(41)29-28-19-4-5-20(12-19)31(28)40(39-29)15-27(42)38-26(11-17-9-21(33)14-22(34)10-17)30-23(3-2-8-37-30)18-6-7-25(35)24(13-18)32(36)43/h2-3,6-10,13-14,19-20,26H,4-5,11-12,15H2,1H3,(H2,36,43)(H,38,42).
What are the key properties of 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 587.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[2-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123900096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).