(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid

C16H13ClF2N4O2 — CID 166707171

IUPAC(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1[C@H](C)CC(=O)O
InChIInChI=1S/C16H13ClF2N4O2/c1-7(3-13(24)25)23-8(2)21-15-10(18)4-9(5-12(15)23)14-11(19)6-20-16(17)22-14/h4-7H,3H2,1-2H3,(H,24,25)/t7-/m1/s1
InChIKeyMGZCZLIEEBYAPL-SSDOTTSWSA-N
MW366.76 g/mol
LogP3.77
Rot. Bonds4

About (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid

(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (PubChem CID 166707171) has the molecular formula C16H13ClF2N4O2 and a molecular weight of 366.76 g/mol. Its IUPAC name is (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
PubChem CID166707171
Molecular FormulaC16H13ClF2N4O2
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1[C@H](C)CC(=O)O
InChIInChI=1S/C16H13ClF2N4O2/c1-7(3-13(24)25)23-8(2)21-15-10(18)4-9(5-12(15)23)14-11(19)6-20-16(17)22-14/h4-7H,3H2,1-2H3,(H,24,25)/t7-/m1/s1
InChIKeyMGZCZLIEEBYAPL-SSDOTTSWSA-N
XLogP3.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The IUPAC name of (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (CID 166707171) is (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The canonical SMILES for (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The InChIKey is MGZCZLIEEBYAPL-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2/c1-7(3-13(24)25)23-8(2)21-15-10(18)4-9(5-12(15)23)14-11(19)6-20-16(17)22-14/h4-7H,3H2,1-2H3,(H,24,25)/t7-/m1/s1.
What are the key properties of (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
(3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid has a molecular weight of 366.76 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 166707171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).