3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide

C23H21F2N7O5 — CID 170645980

IUPAC3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3ccc(C(=O)NCC(F)F)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C23H21F2N7O5/c1-31-19(30-17(18(33)23(31)36)22(35)28-12-8-27-37-10-12)20-29-14-6-5-11(21(34)26-9-16(24)25)7-15(14)32(20)13-3-2-4-13/h5-8,10,13,16,33H,2-4,9H2,1H3,(H,26,34)(H,28,35)
InChIKeyVKYLYVGMDXZXLA-UHFFFAOYSA-N
MW513.46 g/mol
LogP2.46
Rot. Bonds7

About 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide

3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (PubChem CID 170645980) has the molecular formula C23H21F2N7O5 and a molecular weight of 513.46 g/mol. Its IUPAC name is 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
PubChem CID170645980
Molecular FormulaC23H21F2N7O5
Molecular Weight513.46 g/mol
Exact Mass513.16
IUPAC Name3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3ccc(C(=O)NCC(F)F)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C23H21F2N7O5/c1-31-19(30-17(18(33)23(31)36)22(35)28-12-8-27-37-10-12)20-29-14-6-5-11(21(34)26-9-16(24)25)7-15(14)32(20)13-3-2-4-13/h5-8,10,13,16,33H,2-4,9H2,1H3,(H,26,34)(H,28,35)
InChIKeyVKYLYVGMDXZXLA-UHFFFAOYSA-N
XLogP2.46
TPSA157.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (CID 170645980) is 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is Cn1c(-c2nc3ccc(C(=O)NCC(F)F)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O.
What is the InChIKey of 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is VKYLYVGMDXZXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O5/c1-31-19(30-17(18(33)23(31)36)22(35)28-12-8-27-37-10-12)20-29-14-6-5-11(21(34)26-9-16(24)25)7-15(14)32(20)13-3-2-4-13/h5-8,10,13,16,33H,2-4,9H2,1H3,(H,26,34)(H,28,35).
What are the key properties of 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 513.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 170645980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).