3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid

C22H24F2N2O2 — CID 121446959

IUPAC3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
SMILESO=C(O)CCC1CC1c1c(F)cc(-c2cccnc2NC2CCCC2)cc1F
InChIInChI=1S/C22H24F2N2O2/c23-18-11-14(12-19(24)21(18)17-10-13(17)7-8-20(27)28)16-6-3-9-25-22(16)26-15-4-1-2-5-15/h3,6,9,11-13,15,17H,1-2,4-5,7-8,10H2,(H,25,26)(H,27,28)
InChIKeyHCIZJYJOQDBSQY-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.35
Rot. Bonds7

About 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid

3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid (PubChem CID 121446959) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
PubChem CID121446959
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
SMILESO=C(O)CCC1CC1c1c(F)cc(-c2cccnc2NC2CCCC2)cc1F
InChIInChI=1S/C22H24F2N2O2/c23-18-11-14(12-19(24)21(18)17-10-13(17)7-8-20(27)28)16-6-3-9-25-22(16)26-15-4-1-2-5-15/h3,6,9,11-13,15,17H,1-2,4-5,7-8,10H2,(H,25,26)(H,27,28)
InChIKeyHCIZJYJOQDBSQY-UHFFFAOYSA-N
XLogP5.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The IUPAC name of 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid (CID 121446959) is 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid is O=C(O)CCC1CC1c1c(F)cc(-c2cccnc2NC2CCCC2)cc1F.
What is the InChIKey of 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The InChIKey is HCIZJYJOQDBSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-18-11-14(12-19(24)21(18)17-10-13(17)7-8-20(27)28)16-6-3-9-25-22(16)26-15-4-1-2-5-15/h3,6,9,11-13,15,17H,1-2,4-5,7-8,10H2,(H,25,26)(H,27,28).
What are the key properties of 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid has a molecular weight of 386.44 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 121446959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).