2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid

C22H24ClFN2O4 — CID 118695609

IUPAC2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(CC2CC2)C(=O)O)nc1
InChIInChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)26-17-9-7-15(23)19(24)18(17)13-6-8-16(25-11-13)14(20(27)28)10-12-4-5-12/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyUGABWBYTCYBTKV-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.86
Rot. Bonds6

About 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid

2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 118695609) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid
PubChem CID118695609
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(CC2CC2)C(=O)O)nc1
InChIInChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)26-17-9-7-15(23)19(24)18(17)13-6-8-16(25-11-13)14(20(27)28)10-12-4-5-12/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyUGABWBYTCYBTKV-UHFFFAOYSA-N
XLogP5.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

CID 57778932
CID 57778932
CID 70925854
CID 70925854
CID 118260764
CID 118260764
CID 118694108
CID 118694108
CID 118694127
CID 118694127
CID 118695617
CID 118695617
CID 118695668
CID 118695668
CID 123604205
CID 123604205
CID 129080430
CID 129080430
CID 129102308
CID 129102308
CID 129102312
CID 129102312
CID 130361484
CID 130361484

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid (CID 118695609) is 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(CC2CC2)C(=O)O)nc1.
What is the InChIKey of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The InChIKey is UGABWBYTCYBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)26-17-9-7-15(23)19(24)18(17)13-6-8-16(25-11-13)14(20(27)28)10-12-4-5-12/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid?
2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 434.90 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118695609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).