(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane

C68H68F5N12O6P — CID 158038739

IUPAC(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane
SMILESCCC1[C@@H](N)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.[3H]P([3H])[3H]
InChIInChI=1S/C27H25FN4O3.C22H21F3N4O2.C19H19FN4O.H3P/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21;1-3-18-17(27-21(31)22(2,24)25)11-20(30)28(18)16-8-9-19-13(10-16)12-26-29(19)15-6-4-14(23)5-7-15;1-2-17-16(21)10-19(25)23(17)15-7-8-18-12(9-15)11-22-24(18)14-5-3-13(20)4-6-14;/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34);4-10,12,17-18H,3,11H2,1-2H3,(H,27,31);3-9,11,16-17H,2,10,21H2,1H3;1H3/t23-,24?;17-,18?;16-,17?;/m000./s1/i;;;1T3
InChIKeyFIBYGXXGPBOGQQ-RDISUUDRSA-N
MW1281.36 g/mol
LogP11.86
Rot. Bonds14

About (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane

(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane (PubChem CID 158038739) has the molecular formula C68H68F5N12O6P and a molecular weight of 1281.36 g/mol. Its IUPAC name is (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane.

Molecular Properties

Compound Name(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane
PubChem CID158038739
Molecular FormulaC68H68F5N12O6P
Molecular Weight1281.36 g/mol
Exact Mass1280.53
IUPAC Name(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane
SMILESCCC1[C@@H](N)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.[3H]P([3H])[3H]
InChIInChI=1S/C27H25FN4O3.C22H21F3N4O2.C19H19FN4O.H3P/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21;1-3-18-17(27-21(31)22(2,24)25)11-20(30)28(18)16-8-9-19-13(10-16)12-26-29(19)15-6-4-14(23)5-7-15;1-2-17-16(21)10-19(25)23(17)15-7-8-18-12(9-15)11-22-24(18)14-5-3-13(20)4-6-14;/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34);4-10,12,17-18H,3,11H2,1-2H3,(H,27,31);3-9,11,16-17H,2,10,21H2,1H3;1H3/t23-,24?;17-,18?;16-,17?;/m000./s1/i;;;1T3
InChIKeyFIBYGXXGPBOGQQ-RDISUUDRSA-N
XLogP11.86
TPSA207.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.36
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane with MolForge

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Related Compounds

benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 138684692
benzyl N-[(2S,3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 138684737
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 138684824
benzyl N-[(2S,3R)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 138684959
benzyl N-[(2R,3R)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 141685417
benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 141685419
benzyl N-[(2R,3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 141685432
benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 141685438
benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 154598083
benzyl N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 154598206
benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 154598229
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
CID 154598324

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane?
The IUPAC name of (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane (CID 158038739) is (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane.
What is the SMILES notation for (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane?
The canonical SMILES for (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane is CCC1[C@@H](N)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.CCC1[C@@H](NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.[3H]P([3H])[3H].
What is the InChIKey of (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane?
The InChIKey is FIBYGXXGPBOGQQ-RDISUUDRSA-N. The full InChI is InChI=1S/C27H25FN4O3.C22H21F3N4O2.C19H19FN4O.H3P/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21;1-3-18-17(27-21(31)22(2,24)25)11-20(30)28(18)16-8-9-19-13(10-16)12-26-29(19)15-6-4-14(23)5-7-15;1-2-17-16(21)10-19(25)23(17)15-7-8-18-12(9-15)11-22-24(18)14-5-3-13(20)4-6-14;/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34);4-10,12,17-18H,3,11H2,1-2H3,(H,27,31);3-9,11,16-17H,2,10,21H2,1H3;1H3/t23-,24?;17-,18?;16-,17?;/m000./s1/i;;;1T3.
What are the key properties of (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane?
(4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane has a molecular weight of 1281.36 g/mol, XLogP of 11.86, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;benzyl N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate;N-[(3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide;tritritiophosphane is sourced from PubChem (CID 158038739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).