2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide

C36H29F7N6O4 — CID 163658662

IUPAC2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3cccc4c(=O)[nH]c(=O)[nH]c34)c2C1(F)F
InChIInChI=1S/C36H29F7N6O4/c1-17-11-25-30(36(41,42)43)48-49(31(25)35(17,39)40)16-27(50)45-26(14-18-12-19(37)15-20(38)13-18)29-23(8-7-21(44-29)9-10-34(2,3)53)22-5-4-6-24-28(22)46-33(52)47-32(24)51/h4-8,12-13,15,17,26,53H,11,14,16H2,1-3H3,(H,45,50)(H2,46,47,51,52)/t17-,26+/m1/s1
InChIKeyISLWUCVZVBSGIS-QUGAMOGWSA-N
MW742.65 g/mol
LogP5.28
Rot. Bonds7

About 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide

2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 163658662) has the molecular formula C36H29F7N6O4 and a molecular weight of 742.65 g/mol. Its IUPAC name is 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
PubChem CID163658662
Molecular FormulaC36H29F7N6O4
Molecular Weight742.65 g/mol
Exact Mass742.21
IUPAC Name2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3cccc4c(=O)[nH]c(=O)[nH]c34)c2C1(F)F
InChIInChI=1S/C36H29F7N6O4/c1-17-11-25-30(36(41,42)43)48-49(31(25)35(17,39)40)16-27(50)45-26(14-18-12-19(37)15-20(38)13-18)29-23(8-7-21(44-29)9-10-34(2,3)53)22-5-4-6-24-28(22)46-33(52)47-32(24)51/h4-8,12-13,15,17,26,53H,11,14,16H2,1-3H3,(H,45,50)(H2,46,47,51,52)/t17-,26+/m1/s1
InChIKeyISLWUCVZVBSGIS-QUGAMOGWSA-N
XLogP5.28
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.65
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (CID 163658662) is 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3cccc4c(=O)[nH]c(=O)[nH]c34)c2C1(F)F.
What is the InChIKey of 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is ISLWUCVZVBSGIS-QUGAMOGWSA-N. The full InChI is InChI=1S/C36H29F7N6O4/c1-17-11-25-30(36(41,42)43)48-49(31(25)35(17,39)40)16-27(50)45-26(14-18-12-19(37)15-20(38)13-18)29-23(8-7-21(44-29)9-10-34(2,3)53)22-5-4-6-24-28(22)46-33(52)47-32(24)51/h4-8,12-13,15,17,26,53H,11,14,16H2,1-3H3,(H,45,50)(H2,46,47,51,52)/t17-,26+/m1/s1.
What are the key properties of 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?
2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 742.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2,4-dioxo-1H-quinazolin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 163658662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).