4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

C49H50BrF4N13O4 — CID 160922109

IUPAC4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CN.Cn1cc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.Cn1cc(Br)cn1
InChIInChI=1S/C24H22F2N6O2.C20H18F2N4O2.C4H5BrN2.CH5N/c1-24(25,26)23(34)29-19-11-21(33)31(22(19)15-6-4-3-5-7-15)17-8-9-20-16(10-17)12-28-32(20)18-13-27-30(2)14-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;1-7-3-4(5)2-6-7;1-2/h3-10,12-14,19,22H,11H2,1-2H3,(H,29,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-3H,1H3;2H2,1H3/t19-,22?;16-,18?;;/m00../s1
InChIKeySSDYZOIBLGSUGG-NLQKIWEZSA-N
MW1040.92 g/mol
LogP7.32
Rot. Bonds9

About 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (PubChem CID 160922109) has the molecular formula C49H50BrF4N13O4 and a molecular weight of 1040.92 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
PubChem CID160922109
Molecular FormulaC49H50BrF4N13O4
Molecular Weight1040.92 g/mol
Exact Mass1039.32
IUPAC Name4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CN.Cn1cc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.Cn1cc(Br)cn1
InChIInChI=1S/C24H22F2N6O2.C20H18F2N4O2.C4H5BrN2.CH5N/c1-24(25,26)23(34)29-19-11-21(33)31(22(19)15-6-4-3-5-7-15)17-8-9-20-16(10-17)12-28-32(20)18-13-27-30(2)14-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;1-7-3-4(5)2-6-7;1-2/h3-10,12-14,19,22H,11H2,1-2H3,(H,29,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-3H,1H3;2H2,1H3/t19-,22?;16-,18?;;/m00../s1
InChIKeySSDYZOIBLGSUGG-NLQKIWEZSA-N
XLogP7.32
TPSA206.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.92
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The IUPAC name of 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (CID 160922109) is 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.
What is the SMILES notation for 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The canonical SMILES for 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CN.Cn1cc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The InChIKey is SSDYZOIBLGSUGG-NLQKIWEZSA-N. The full InChI is InChI=1S/C24H22F2N6O2.C20H18F2N4O2.C4H5BrN2.CH5N/c1-24(25,26)23(34)29-19-11-21(33)31(22(19)15-6-4-3-5-7-15)17-8-9-20-16(10-17)12-28-32(20)18-13-27-30(2)14-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;1-7-3-4(5)2-6-7;1-2/h3-10,12-14,19,22H,11H2,1-2H3,(H,29,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-3H,1H3;2H2,1H3/t19-,22?;16-,18?;;/m00../s1.
What are the key properties of 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine has a molecular weight of 1040.92 g/mol, XLogP of 7.32, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(1-methylpyrazol-4-yl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is sourced from PubChem (CID 160922109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).