3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid

C31H36N4O5 — CID 156541214

IUPAC3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CC(=O)Nc2cncc(N3CCC[C@@H](Oc4ccccc4OC4CC4)C3)n2)cc1)C(=O)O
InChIInChI=1S/C31H36N4O5/c1-31(2,30(37)38)17-22-11-9-21(10-12-22)16-29(36)34-27-18-32-19-28(33-27)35-15-5-6-24(20-35)40-26-8-4-3-7-25(26)39-23-13-14-23/h3-4,7-12,18-19,23-24H,5-6,13-17,20H2,1-2H3,(H,37,38)(H,33,34,36)/t24-/m1/s1
InChIKeyCBOHKWUATDNRTB-XMMPIXPASA-N
MW544.65 g/mol
LogP4.90
Rot. Bonds11

About 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156541214) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID156541214
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CC(=O)Nc2cncc(N3CCC[C@@H](Oc4ccccc4OC4CC4)C3)n2)cc1)C(=O)O
InChIInChI=1S/C31H36N4O5/c1-31(2,30(37)38)17-22-11-9-21(10-12-22)16-29(36)34-27-18-32-19-28(33-27)35-15-5-6-24(20-35)40-26-8-4-3-7-25(26)39-23-13-14-23/h3-4,7-12,18-19,23-24H,5-6,13-17,20H2,1-2H3,(H,37,38)(H,33,34,36)/t24-/m1/s1
InChIKeyCBOHKWUATDNRTB-XMMPIXPASA-N
XLogP4.90
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (CID 156541214) is 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(CC(=O)Nc2cncc(N3CCC[C@@H](Oc4ccccc4OC4CC4)C3)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is CBOHKWUATDNRTB-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36N4O5/c1-31(2,30(37)38)17-22-11-9-21(10-12-22)16-29(36)34-27-18-32-19-28(33-27)35-15-5-6-24(20-35)40-26-8-4-3-7-25(26)39-23-13-14-23/h3-4,7-12,18-19,23-24H,5-6,13-17,20H2,1-2H3,(H,37,38)(H,33,34,36)/t24-/m1/s1.
What are the key properties of 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 544.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156541214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).