5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C32H27F5N4O3 — CID 90162502

IUPAC5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc3c(c2C(F)F)C2CC2C3O)ccc1F
InChIInChI=1S/C32H27F5N4O3/c1-38-32(44)22-10-16(4-5-24(22)35)19-3-2-6-39-28(19)25(9-15-7-17(33)11-18(34)8-15)40-26(42)14-41-13-23-27(29(41)31(36)37)20-12-21(20)30(23)43/h2-8,10-11,13,20-21,25,30-31,43H,9,12,14H2,1H3,(H,38,44)(H,40,42)/t20?,21?,25-,30?/m0/s1
InChIKeyPGDDEJVZZWHYNJ-TXRACADISA-N
MW610.58 g/mol
LogP5.52
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162502) has the molecular formula C32H27F5N4O3 and a molecular weight of 610.58 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID90162502
Molecular FormulaC32H27F5N4O3
Molecular Weight610.58 g/mol
Exact Mass610.20
IUPAC Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc3c(c2C(F)F)C2CC2C3O)ccc1F
InChIInChI=1S/C32H27F5N4O3/c1-38-32(44)22-10-16(4-5-24(22)35)19-3-2-6-39-28(19)25(9-15-7-17(33)11-18(34)8-15)40-26(42)14-41-13-23-27(29(41)31(36)37)20-12-21(20)30(23)43/h2-8,10-11,13,20-21,25,30-31,43H,9,12,14H2,1H3,(H,38,44)(H,40,42)/t20?,21?,25-,30?/m0/s1
InChIKeyPGDDEJVZZWHYNJ-TXRACADISA-N
XLogP5.52
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162606
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162436
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162808
N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 90162589
1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 90162590
3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium
CID 147950279
5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162499
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162629
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 129128495
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162621
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204583
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162502) is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc3c(c2C(F)F)C2CC2C3O)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is PGDDEJVZZWHYNJ-TXRACADISA-N. The full InChI is InChI=1S/C32H27F5N4O3/c1-38-32(44)22-10-16(4-5-24(22)35)19-3-2-6-39-28(19)25(9-15-7-17(33)11-18(34)8-15)40-26(42)14-41-13-23-27(29(41)31(36)37)20-12-21(20)30(23)43/h2-8,10-11,13,20-21,25,30-31,43H,9,12,14H2,1H3,(H,38,44)(H,40,42)/t20?,21?,25-,30?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 610.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).