2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine

C55H56F4IN11O6 — CID 160606654

IUPAC2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.Cn1ccc(Cn2ncc3cc(I)ccc32)cc1=O.Cn1ccc(Cn2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cc1=O
InChIInChI=1S/C27H25F2N5O3.C14H12IN3O.C13H14F2N2O2.CH5N/c1-27(28,29)26(37)31-21-14-24(36)34(25(21)18-6-4-3-5-7-18)20-8-9-22-19(13-20)15-30-33(22)16-17-10-11-32(2)23(35)12-17;1-17-5-4-10(6-14(17)19)9-18-13-3-2-12(15)7-11(13)8-16-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;1-2/h3-13,15,21,25H,14,16H2,1-2H3,(H,31,37);2-8H,9H2,1H3;2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);2H2,1H3/t21-,25?;;9-,11?;/m0.0./s1
InChIKeyREYOSURWCGXJNO-AAFOLRPPSA-N
MW1170.02 g/mol
LogP6.75
Rot. Bonds11

About 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine

2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine (PubChem CID 160606654) has the molecular formula C55H56F4IN11O6 and a molecular weight of 1170.02 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine
PubChem CID160606654
Molecular FormulaC55H56F4IN11O6
Molecular Weight1170.02 g/mol
Exact Mass1169.34
IUPAC Name2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.Cn1ccc(Cn2ncc3cc(I)ccc32)cc1=O.Cn1ccc(Cn2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cc1=O
InChIInChI=1S/C27H25F2N5O3.C14H12IN3O.C13H14F2N2O2.CH5N/c1-27(28,29)26(37)31-21-14-24(36)34(25(21)18-6-4-3-5-7-18)20-8-9-22-19(13-20)15-30-33(22)16-17-10-11-32(2)23(35)12-17;1-17-5-4-10(6-14(17)19)9-18-13-3-2-12(15)7-11(13)8-16-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;1-2/h3-13,15,21,25H,14,16H2,1-2H3,(H,31,37);2-8H,9H2,1H3;2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);2H2,1H3/t21-,25?;;9-,11?;/m0.0./s1
InChIKeyREYOSURWCGXJNO-AAFOLRPPSA-N
XLogP6.75
TPSA213.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.02
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-[methyl-(1-methylindazol-5-yl)amino]-2-oxo-ethyl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindazol-5-yl)propanamide
CID 129908518
US12358907, Example 129
CID 154598005
US12358907, Example 137
CID 154598013
US12358907, Example 72
CID 154598031
US12358907, Example 95
CID 154598044
US12358907, Example 77
CID 154598066
US12358907, Example 64
CID 154598071
US12358907, Example 37
CID 154598089
US12358907, Example 120
CID 154598171
US12358907, Example 131
CID 154598177
US12358907, Example 132
CID 154598195
US12358907, Example 139b
CID 154598197

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine?
The IUPAC name of 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine (CID 160606654) is 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine.
What is the SMILES notation for 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine?
The canonical SMILES for 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.Cn1ccc(Cn2ncc3cc(I)ccc32)cc1=O.Cn1ccc(Cn2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cc1=O.
What is the InChIKey of 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine?
The InChIKey is REYOSURWCGXJNO-AAFOLRPPSA-N. The full InChI is InChI=1S/C27H25F2N5O3.C14H12IN3O.C13H14F2N2O2.CH5N/c1-27(28,29)26(37)31-21-14-24(36)34(25(21)18-6-4-3-5-7-18)20-8-9-22-19(13-20)15-30-33(22)16-17-10-11-32(2)23(35)12-17;1-17-5-4-10(6-14(17)19)9-18-13-3-2-12(15)7-11(13)8-16-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;1-2/h3-13,15,21,25H,14,16H2,1-2H3,(H,31,37);2-8H,9H2,1H3;2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);2H2,1H3/t21-,25?;;9-,11?;/m0.0./s1.
What are the key properties of 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine?
2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine has a molecular weight of 1170.02 g/mol, XLogP of 6.75, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(3S)-1-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;4-[(5-iodoindazol-1-yl)methyl]-1-methylpyridin-2-one;methanamine is sourced from PubChem (CID 160606654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).