2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H32Cl2N6O3 — CID 171498999

IUPAC2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CC5CCNC5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H32Cl2N6O3/c30-22-10-21(11-23(31)12-22)25-7-19(15-36-5-2-18(3-6-36)9-28(38)39)8-27(35-25)40-24-13-33-29(34-14-24)37-16-20-1-4-32-26(20)17-37/h7-8,10-14,18,20,26,32H,1-6,9,15-17H2,(H,38,39)
InChIKeyYBWVAUIKWRBAOW-UHFFFAOYSA-N
MW583.52 g/mol
LogP5.12
Rot. Bonds8

About 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498999) has the molecular formula C29H32Cl2N6O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID171498999
Molecular FormulaC29H32Cl2N6O3
Molecular Weight583.52 g/mol
Exact Mass582.19
IUPAC Name2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CC5CCNC5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H32Cl2N6O3/c30-22-10-21(11-23(31)12-22)25-7-19(15-36-5-2-18(3-6-36)9-28(38)39)8-27(35-25)40-24-13-33-29(34-14-24)37-16-20-1-4-32-26(20)17-37/h7-8,10-14,18,20,26,32H,1-6,9,15-17H2,(H,38,39)
InChIKeyYBWVAUIKWRBAOW-UHFFFAOYSA-N
XLogP5.12
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498999) is 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CC5CCNC5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is YBWVAUIKWRBAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3/c30-22-10-21(11-23(31)12-22)25-7-19(15-36-5-2-18(3-6-36)9-28(38)39)8-27(35-25)40-24-13-33-29(34-14-24)37-16-20-1-4-32-26(20)17-37/h7-8,10-14,18,20,26,32H,1-6,9,15-17H2,(H,38,39).
What are the key properties of 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 583.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).