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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine

C55H56F4IN11O6 — CID 157240368

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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.COc1cc(Cn2ncc3cc(I)ccc32)ccn1.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;1-19-14-6-10(4-5-16-14)9-18-13-3-2-12(15)7-11(13)8-17-18;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
InChIKeyAVDFZRLETOELEY-AAFOLRPPSA-N
MW1170.02 g/mol
LogP7.46
Rot. Bonds12

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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine (PubChem CID 157240368) 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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine
PubChem CID157240368
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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.COc1cc(Cn2ncc3cc(I)ccc32)ccn1.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;1-19-14-6-10(4-5-16-14)9-18-13-3-2-12(15)7-11(13)8-17-18;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
InChIKeyAVDFZRLETOELEY-AAFOLRPPSA-N
XLogP7.46
TPSA213.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.02
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine (CID 157240368) 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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.COc1cc(Cn2ncc3cc(I)ccc32)ccn1.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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine?
The InChIKey is AVDFZRLETOELEY-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;1-19-14-6-10(4-5-16-14)9-18-13-3-2-12(15)7-11(13)8-17-18;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine has a molecular weight of 1170.02 g/mol, XLogP of 7.46, 12 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;5-iodo-1-[(2-methoxy-4-pyridinyl)methyl]indazole;methanamine is sourced from PubChem (CID 157240368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).