[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

C22H19F4N5O4 — CID 146586725

IUPAC[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCc1nc2ccc(F)c(OC(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F
InChIInChI=1S/C22H19F4N5O4/c1-10-27-13-8-7-12(23)18(35-19(25)26)17(13)31(10)14-6-4-5-11(16(14)24)22(2)9-15(32)30(3)20(29-22)28-21(33)34/h4-8,19H,9H2,1-3H3,(H,28,29)(H,33,34)/t22-/m0/s1
InChIKeyFBCIVNJSMVPVJC-QFIPXVFZSA-N
MW493.42 g/mol
LogP3.91
Rot. Bonds4

About [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 146586725) has the molecular formula C22H19F4N5O4 and a molecular weight of 493.42 g/mol. Its IUPAC name is [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID146586725
Molecular FormulaC22H19F4N5O4
Molecular Weight493.42 g/mol
Exact Mass493.14
IUPAC Name[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCc1nc2ccc(F)c(OC(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F
InChIInChI=1S/C22H19F4N5O4/c1-10-27-13-8-7-12(23)18(35-19(25)26)17(13)31(10)14-6-4-5-11(16(14)24)22(2)9-15(32)30(3)20(29-22)28-21(33)34/h4-8,19H,9H2,1-3H3,(H,28,29)(H,33,34)/t22-/m0/s1
InChIKeyFBCIVNJSMVPVJC-QFIPXVFZSA-N
XLogP3.91
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 146586725) is [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is Cc1nc2ccc(F)c(OC(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F.
What is the InChIKey of [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is FBCIVNJSMVPVJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19F4N5O4/c1-10-27-13-8-7-12(23)18(35-19(25)26)17(13)31(10)14-6-4-5-11(16(14)24)22(2)9-15(32)30(3)20(29-22)28-21(33)34/h4-8,19H,9H2,1-3H3,(H,28,29)(H,33,34)/t22-/m0/s1.
What are the key properties of [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 493.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146586725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).