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

C21H25F2N5O4 — CID 162672685

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1
InChIInChI=1S/C21H25F2N5O4/c1-13(18(29)24-2)28(12-14-7-3-4-8-16(14)32-21(22)23)19(30)15-11-25-17(26-15)20(31)27-9-5-6-10-27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,24,29)(H,25,26)/t13-/m1/s1
InChIKeyUEJPPFOPQURDKT-CYBMUJFWSA-N
MW449.46 g/mol
LogP2.02
Rot. Bonds8

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

N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide (PubChem CID 162672685) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
PubChem CID162672685
Molecular FormulaC21H25F2N5O4
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1
InChIInChI=1S/C21H25F2N5O4/c1-13(18(29)24-2)28(12-14-7-3-4-8-16(14)32-21(22)23)19(30)15-11-25-17(26-15)20(31)27-9-5-6-10-27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,24,29)(H,25,26)/t13-/m1/s1
InChIKeyUEJPPFOPQURDKT-CYBMUJFWSA-N
XLogP2.02
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide (CID 162672685) is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide is CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The InChIKey is UEJPPFOPQURDKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-13(18(29)24-2)28(12-14-7-3-4-8-16(14)32-21(22)23)19(30)15-11-25-17(26-15)20(31)27-9-5-6-10-27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,24,29)(H,25,26)/t13-/m1/s1.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 162672685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).