2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide

C26H24F2N6O5 — CID 155883050

IUPAC2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)n2cc3ccc(C(N)=O)cc3c2)[nH]1
InChIInChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1
InChIKeyQTSQRRSNHSLXPH-CQSZACIVSA-N
MW538.51 g/mol
LogP2.53
Rot. Bonds9

About 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide

2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide (PubChem CID 155883050) has the molecular formula C26H24F2N6O5 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide
PubChem CID155883050
Molecular FormulaC26H24F2N6O5
Molecular Weight538.51 g/mol
Exact Mass538.18
IUPAC Name2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)n2cc3ccc(C(N)=O)cc3c2)[nH]1
InChIInChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1
InChIKeyQTSQRRSNHSLXPH-CQSZACIVSA-N
XLogP2.53
TPSA152.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide?
The IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide (CID 155883050) is 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide is CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)n2cc3ccc(C(N)=O)cc3c2)[nH]1.
What is the InChIKey of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide?
The InChIKey is QTSQRRSNHSLXPH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1.
What are the key properties of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide?
2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide has a molecular weight of 538.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]isoindole-5-carboxamide is sourced from PubChem (CID 155883050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).