3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid

C32H34F2N6O4 — CID 175790985

IUPAC3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4cc(F)ccc4CC(C)(C)C(=O)O)c3F)n2)C1
InChIInChI=1S/C32H34F2N6O4/c1-4-43-25-8-5-12-37-30(25)44-22-7-6-14-40(19-22)27-18-35-17-26(39-27)38-24-11-13-36-29(28(24)34)23-15-21(33)10-9-20(23)16-32(2,3)31(41)42/h5,8-13,15,17-18,22H,4,6-7,14,16,19H2,1-3H3,(H,41,42)(H,36,38,39)
InChIKeyBQQQEQDKZSPDCB-UHFFFAOYSA-N
MW604.66 g/mol
LogP6.06
Rot. Bonds11

About 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid

3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid (PubChem CID 175790985) has the molecular formula C32H34F2N6O4 and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid
PubChem CID175790985
Molecular FormulaC32H34F2N6O4
Molecular Weight604.66 g/mol
Exact Mass604.26
IUPAC Name3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4cc(F)ccc4CC(C)(C)C(=O)O)c3F)n2)C1
InChIInChI=1S/C32H34F2N6O4/c1-4-43-25-8-5-12-37-30(25)44-22-7-6-14-40(19-22)27-18-35-17-26(39-27)38-24-11-13-36-29(28(24)34)23-15-21(33)10-9-20(23)16-32(2,3)31(41)42/h5,8-13,15,17-18,22H,4,6-7,14,16,19H2,1-3H3,(H,41,42)(H,36,38,39)
InChIKeyBQQQEQDKZSPDCB-UHFFFAOYSA-N
XLogP6.06
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid (CID 175790985) is 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4cc(F)ccc4CC(C)(C)C(=O)O)c3F)n2)C1.
What is the InChIKey of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid?
The InChIKey is BQQQEQDKZSPDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O4/c1-4-43-25-8-5-12-37-30(25)44-22-7-6-14-40(19-22)27-18-35-17-26(39-27)38-24-11-13-36-29(28(24)34)23-15-21(33)10-9-20(23)16-32(2,3)31(41)42/h5,8-13,15,17-18,22H,4,6-7,14,16,19H2,1-3H3,(H,41,42)(H,36,38,39).
What are the key properties of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid?
3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid has a molecular weight of 604.66 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]-4-fluorophenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175790985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).