2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid

C31H27ClFN5O4 — CID 151067866

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(c1ncco1)n1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H27ClFN5O4/c1-19(30-34-11-14-41-30)38-27-15-21(31(39)40)6-8-26(27)35-28(38)17-37-12-9-20(10-13-37)25-3-2-4-29(36-25)42-18-22-5-7-23(32)16-24(22)33/h2-9,11,14-16,19H,10,12-13,17-18H2,1H3,(H,39,40)
InChIKeyMHMWLTAAXLNZEF-UHFFFAOYSA-N
MW588.04 g/mol
LogP6.39
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 151067866) has the molecular formula C31H27ClFN5O4 and a molecular weight of 588.04 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID151067866
Molecular FormulaC31H27ClFN5O4
Molecular Weight588.04 g/mol
Exact Mass587.17
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(c1ncco1)n1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H27ClFN5O4/c1-19(30-34-11-14-41-30)38-27-15-21(31(39)40)6-8-26(27)35-28(38)17-37-12-9-20(10-13-37)25-3-2-4-29(36-25)42-18-22-5-7-23(32)16-24(22)33/h2-9,11,14-16,19H,10,12-13,17-18H2,1H3,(H,39,40)
InChIKeyMHMWLTAAXLNZEF-UHFFFAOYSA-N
XLogP6.39
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.04
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid (CID 151067866) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid is CC(c1ncco1)n1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is MHMWLTAAXLNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O4/c1-19(30-34-11-14-41-30)38-27-15-21(31(39)40)6-8-26(27)35-28(38)17-37-12-9-20(10-13-37)25-3-2-4-29(36-25)42-18-22-5-7-23(32)16-24(22)33/h2-9,11,14-16,19H,10,12-13,17-18H2,1H3,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.04 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151067866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).