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2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

C29H30Cl3N7O3 — CID 171498556

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5nccc5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H29Cl2N7O3.ClH/c30-22-12-21(13-23(31)14-22)26-9-20(17-36-5-2-19(3-6-36)11-28(39)40)10-27(35-26)41-25-15-32-29(33-16-25)37-7-8-38-24(18-37)1-4-34-38;/h1,4,9-10,12-16,19H,2-3,5-8,11,17-18H2,(H,39,40);1H
InChIKeyXXDYLYJDHWLUQU-UHFFFAOYSA-N
MW630.96 g/mol
LogP5.96
Rot. Bonds8

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 171498556) has the molecular formula C29H30Cl3N7O3 and a molecular weight of 630.96 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
PubChem CID171498556
Molecular FormulaC29H30Cl3N7O3
Molecular Weight630.96 g/mol
Exact Mass629.15
IUPAC Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5nccc5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H29Cl2N7O3.ClH/c30-22-12-21(13-23(31)14-22)26-9-20(17-36-5-2-19(3-6-36)11-28(39)40)10-27(35-26)41-25-15-32-29(33-16-25)37-7-8-38-24(18-37)1-4-34-38;/h1,4,9-10,12-16,19H,2-3,5-8,11,17-18H2,(H,39,40);1H
InChIKeyXXDYLYJDHWLUQU-UHFFFAOYSA-N
XLogP5.96
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.96
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 171498556) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5nccc5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is XXDYLYJDHWLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O3.ClH/c30-22-12-21(13-23(31)14-22)26-9-20(17-36-5-2-19(3-6-36)11-28(39)40)10-27(35-26)41-25-15-32-29(33-16-25)37-7-8-38-24(18-37)1-4-34-38;/h1,4,9-10,12-16,19H,2-3,5-8,11,17-18H2,(H,39,40);1H.
What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 630.96 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 171498556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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