2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid

C24H25ClFN5O4 — CID 139401936

IUPAC2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESCOc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)O)CC3)n2)nc1
InChIInChI=1S/C24H25ClFN5O4/c1-34-19-6-7-20(28-12-19)31(18-4-2-17(25)3-5-18)22-14-27-13-21(29-22)30-10-8-24(26,9-11-30)16-35-15-23(32)33/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,33)
InChIKeyILIIXEIDAREFHQ-UHFFFAOYSA-N
MW501.95 g/mol
LogP4.41
Rot. Bonds9

About 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid

2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (PubChem CID 139401936) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
PubChem CID139401936
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Name2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESCOc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)O)CC3)n2)nc1
InChIInChI=1S/C24H25ClFN5O4/c1-34-19-6-7-20(28-12-19)31(18-4-2-17(25)3-5-18)22-14-27-13-21(29-22)30-10-8-24(26,9-11-30)16-35-15-23(32)33/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,33)
InChIKeyILIIXEIDAREFHQ-UHFFFAOYSA-N
XLogP4.41
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (CID 139401936) is 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is COc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)O)CC3)n2)nc1.
What is the InChIKey of 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The InChIKey is ILIIXEIDAREFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-34-19-6-7-20(28-12-19)31(18-4-2-17(25)3-5-18)22-14-27-13-21(29-22)30-10-8-24(26,9-11-30)16-35-15-23(32)33/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid has a molecular weight of 501.95 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139401936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).