(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide

C34H38F6N6O4S — CID 142754347

IUPAC(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc([C@H](N[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C34H38F6N6O4S/c1-31(2,3)51(50)43-29(34(38,39)40)23-12-10-22(11-13-23)28-26-27(42-44(28)4)30(48)46(20-41-26)19-32(49)14-16-45(17-15-32)25(47)18-24(33(35,36)37)21-8-6-5-7-9-21/h5-13,20,24,29,43,49H,14-19H2,1-4H3/t24-,29+,51-/m1/s1
InChIKeyNRHDWLFDNKONJC-OTENBLILSA-N
MW740.77 g/mol
LogP5.54
Rot. Bonds9

About (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide (PubChem CID 142754347) has the molecular formula C34H38F6N6O4S and a molecular weight of 740.77 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
PubChem CID142754347
Molecular FormulaC34H38F6N6O4S
Molecular Weight740.77 g/mol
Exact Mass740.26
IUPAC Name(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc([C@H](N[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C34H38F6N6O4S/c1-31(2,3)51(50)43-29(34(38,39)40)23-12-10-22(11-13-23)28-26-27(42-44(28)4)30(48)46(20-41-26)19-32(49)14-16-45(17-15-32)25(47)18-24(33(35,36)37)21-8-6-5-7-9-21/h5-13,20,24,29,43,49H,14-19H2,1-4H3/t24-,29+,51-/m1/s1
InChIKeyNRHDWLFDNKONJC-OTENBLILSA-N
XLogP5.54
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.77
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide with MolForge

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Related Compounds

3-[4-[(1R)-1-aminoethyl]phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414846
3-[4-(1-aminocyclobutyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414738
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414713
3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451446
3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414849
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
CID 134451364
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597837
6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597861
3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451420
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]pyrazolo[4,3-d]pyrimidin-7-one
CID 155670749
4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
CID 134451348

Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide (CID 142754347) is (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc([C@H](N[S@](=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide?
The InChIKey is NRHDWLFDNKONJC-OTENBLILSA-N. The full InChI is InChI=1S/C34H38F6N6O4S/c1-31(2,3)51(50)43-29(34(38,39)40)23-12-10-22(11-13-23)28-26-27(42-44(28)4)30(48)46(20-41-26)19-32(49)14-16-45(17-15-32)25(47)18-24(33(35,36)37)21-8-6-5-7-9-21/h5-13,20,24,29,43,49H,14-19H2,1-4H3/t24-,29+,51-/m1/s1.
What are the key properties of (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide has a molecular weight of 740.77 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 142754347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).