N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide

C21H22F3N5O3 — CID 171608040

IUPACN-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(F)ccc3n2CC(F)F)[C@]2(O)CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-8-26-15(9-25-12)20(30)28-18(21(31)5-2-6-32-11-21)19-27-14-7-13(22)3-4-16(14)29(19)10-17(23)24/h3-4,7-9,17-18,31H,2,5-6,10-11H2,1H3,(H,28,30)/t18-,21+/m1/s1
InChIKeyOUFHJULEQLHAOG-NQIIRXRSSA-N
MW449.43 g/mol
LogP2.55
Rot. Bonds6

About N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171608040) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171608040
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC NameN-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(F)ccc3n2CC(F)F)[C@]2(O)CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-8-26-15(9-25-12)20(30)28-18(21(31)5-2-6-32-11-21)19-27-14-7-13(22)3-4-16(14)29(19)10-17(23)24/h3-4,7-9,17-18,31H,2,5-6,10-11H2,1H3,(H,28,30)/t18-,21+/m1/s1
InChIKeyOUFHJULEQLHAOG-NQIIRXRSSA-N
XLogP2.55
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 171608040) is N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H](c2nc3cc(F)ccc3n2CC(F)F)[C@]2(O)CCCOC2)cn1.
What is the InChIKey of N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is OUFHJULEQLHAOG-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-8-26-15(9-25-12)20(30)28-18(21(31)5-2-6-32-11-21)19-27-14-7-13(22)3-4-16(14)29(19)10-17(23)24/h3-4,7-9,17-18,31H,2,5-6,10-11H2,1H3,(H,28,30)/t18-,21+/m1/s1.
What are the key properties of N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).