deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide

C44H51FN12O8 — CID 164955029

IUPACdeuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide
SMILESCC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC1CCC(c2ccc3[nH]c(=O)[nH]c3c2)NC1.C[C@@H]1CCC(c2ccc3[nH]c(=O)[nH]c3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.[2H]CF
InChIInChI=1S/C21H22N6O4.C13H17N3O.C9H9N3O3.CH3F/c1-11-2-5-17(12-3-4-15-16(7-12)26-21(31)25-15)27(10-11)20(30)19(29)24-14-6-13(18(22)28)8-23-9-14;1-8-2-4-10(14-7-8)9-3-5-11-12(6-9)16-13(17)15-11;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,22,28)(H,24,29)(H2,25,26,31);3,5-6,8,10,14H,2,4,7H2,1H3,(H2,15,16,17);2-4H,1H3,(H2,10,14)(H,12,15);1H3/t11-,17?;;;/m1.../s1/i;;;1D
InChIKeyBBEQJXQIYRDHJH-KZLBRMOVSA-N
MW895.97 g/mol
LogP3.50
Rot. Bonds7

About deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide

deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide (PubChem CID 164955029) has the molecular formula C44H51FN12O8 and a molecular weight of 895.97 g/mol. Its IUPAC name is deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Namedeuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide
PubChem CID164955029
Molecular FormulaC44H51FN12O8
Molecular Weight895.97 g/mol
Exact Mass895.40
IUPAC Namedeuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide
SMILESCC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC1CCC(c2ccc3[nH]c(=O)[nH]c3c2)NC1.C[C@@H]1CCC(c2ccc3[nH]c(=O)[nH]c3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.[2H]CF
InChIInChI=1S/C21H22N6O4.C13H17N3O.C9H9N3O3.CH3F/c1-11-2-5-17(12-3-4-15-16(7-12)26-21(31)25-15)27(10-11)20(30)19(29)24-14-6-13(18(22)28)8-23-9-14;1-8-2-4-10(14-7-8)9-3-5-11-12(6-9)16-13(17)15-11;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,22,28)(H,24,29)(H2,25,26,31);3,5-6,8,10,14H,2,4,7H2,1H3,(H2,15,16,17);2-4H,1H3,(H2,10,14)(H,12,15);1H3/t11-,17?;;;/m1.../s1/i;;;1D
InChIKeyBBEQJXQIYRDHJH-KZLBRMOVSA-N
XLogP3.50
TPSA316.87 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 53.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The IUPAC name of deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide (CID 164955029) is deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide.
What is the SMILES notation for deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The canonical SMILES for deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide is CC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC1CCC(c2ccc3[nH]c(=O)[nH]c3c2)NC1.C[C@@H]1CCC(c2ccc3[nH]c(=O)[nH]c3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The InChIKey is BBEQJXQIYRDHJH-KZLBRMOVSA-N. The full InChI is InChI=1S/C21H22N6O4.C13H17N3O.C9H9N3O3.CH3F/c1-11-2-5-17(12-3-4-15-16(7-12)26-21(31)25-15)27(10-11)20(30)19(29)24-14-6-13(18(22)28)8-23-9-14;1-8-2-4-10(14-7-8)9-3-5-11-12(6-9)16-13(17)15-11;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,22,28)(H,24,29)(H2,25,26,31);3,5-6,8,10,14H,2,4,7H2,1H3,(H2,15,16,17);2-4H,1H3,(H2,10,14)(H,12,15);1H3/t11-,17?;;;/m1.../s1/i;;;1D.
What are the key properties of deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide has a molecular weight of 895.97 g/mol, XLogP of 3.50, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;5-[[2-[(5R)-5-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-(5-methylpiperidin-2-yl)-1,3-dihydrobenzimidazol-2-one;5-(2-oxopropanoylamino)pyridine-3-carboxamide is sourced from PubChem (CID 164955029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).