N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide

C20H20F3N5O3 — CID 171598107

IUPACN-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3ccc(F)cc3n2CC(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)19-26-13-3-2-12(21)6-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m1/s1
InChIKeyAPZHKXWAWUVVNB-AEFFLSMTSA-N
MW435.41 g/mol
LogP2.43
Rot. Bonds6

About N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171598107) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171598107
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3ccc(F)cc3n2CC(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)19-26-13-3-2-12(21)6-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m1/s1
InChIKeyAPZHKXWAWUVVNB-AEFFLSMTSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 171598107) is N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H](c2nc3ccc(F)cc3n2CC(F)F)[C@H]2COCCO2)cn1.
What is the InChIKey of N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is APZHKXWAWUVVNB-AEFFLSMTSA-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)19-26-13-3-2-12(21)6-15(13)28(19)9-17(22)23/h2-3,6-8,16-18H,4-5,9-10H2,1H3,(H,27,29)/t16-,18+/m1/s1.
What are the key properties of N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-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-[(R)-[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-[(2S)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171598107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).