N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide

C20H20F3N5O3 — CID 171535049

IUPACN-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](c2nc3cc(F)ccc3n2CC(F)F)[C@@H]2COCCO2)cn1
InChIInChI=1S/C20H20F3N5O3/c1-11-7-25-14(8-24-11)20(29)27-18(16-10-30-4-5-31-16)19-26-13-6-12(21)2-3-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m0/s1
InChIKeyZTYFZLNCEJJTHD-FUHWJXTLSA-N
MW435.41 g/mol
LogP2.43
Rot. Bonds6

About N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171535049) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171535049
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](c2nc3cc(F)ccc3n2CC(F)F)[C@@H]2COCCO2)cn1
InChIInChI=1S/C20H20F3N5O3/c1-11-7-25-14(8-24-11)20(29)27-18(16-10-30-4-5-31-16)19-26-13-6-12(21)2-3-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m0/s1
InChIKeyZTYFZLNCEJJTHD-FUHWJXTLSA-N
XLogP2.43
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-amino-N-(pyridin-2-ylmethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 163215620
A2AAR Antagonist 12o.2HCl
CID 164946830
(R)-3-morpholino-N-(2,2,2-trifluoro-1-(pyridin-2-yl)ethyl)imidazo[1,5-a]pyridine-1-carboxamide
CID 54581168
3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 139340238
1-amino-N-(2,2-difluoroethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168269225
1-amino-N-(2-pyridin-2-ylethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168270759
1-amino-N-(2-methoxyethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168274940
1-amino-N-(2-hydroxypropyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168280617
1-amino-N-(3-hydroxypropyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168282640
1-amino-N-(2-methylpropyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168297715
N-[2-(4-morpholinyl)ethyl]-2-[2-(2-pyridinyl)-1H-benzimidazol-1-yl]acetamide
CID 2959218
N-[4-(4-morpholinyl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide trifluoroacetate
CID 4880974

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 171535049) is N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@@H](c2nc3cc(F)ccc3n2CC(F)F)[C@@H]2COCCO2)cn1.
What is the InChIKey of N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ZTYFZLNCEJJTHD-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-11-7-25-14(8-24-11)20(29)27-18(16-10-30-4-5-31-16)19-26-13-6-12(21)2-3-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m0/s1.
What are the key properties of N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171535049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).