tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

C27H31ClFN5O3 — CID 139401997

About tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (PubChem CID 139401997) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
• PubChem CID: 139401997
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(Cl)cn3)n2)CC1
• InChI: InChI=1S/C27H31ClFN5O3/c1-26(2,3)37-25(35)18-36-19-27(29)11-13-33(14-12-27)23-16-30-17-24(32-23)34(21-7-5-4-6-8-21)22-10-9-20(28)15-31-22/h4-10,15-17H,11-14,18-19H2,1-3H3
• InChIKey: NULHBXWFZVMKSS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?

The IUPAC name of tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (CID 139401997) is tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?

The canonical SMILES for tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(Cl)cn3)n2)CC1.

What is the InChIKey of tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?

The InChIKey is NULHBXWFZVMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-26(2,3)37-25(35)18-36-19-27(29)11-13-33(14-12-27)23-16-30-17-24(32-23)34(21-7-5-4-6-8-21)22-10-9-20(28)15-31-22/h4-10,15-17H,11-14,18-19H2,1-3H3.

What are the key properties of tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?

tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate has a molecular weight of 528.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).