2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde

C22H20ClFN6O3 — CID 87550269

IUPAC2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ncco4)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C22H20ClFN6O3/c1-32-18-12-17(16(24)11-15(18)23)28-6-8-29(9-7-28)19(13-31)30-21-14(3-2-4-25-21)20(27-30)22-26-5-10-33-22/h2-5,10-13,19H,6-9H2,1H3
InChIKeyWMNPSXGHPPLRRU-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde

2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde (PubChem CID 87550269) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
PubChem CID87550269
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ncco4)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C22H20ClFN6O3/c1-32-18-12-17(16(24)11-15(18)23)28-6-8-29(9-7-28)19(13-31)30-21-14(3-2-4-25-21)20(27-30)22-26-5-10-33-22/h2-5,10-13,19H,6-9H2,1H3
InChIKeyWMNPSXGHPPLRRU-UHFFFAOYSA-N
XLogP3.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde (CID 87550269) is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4ncco4)c4cccnc43)CC2)c(F)cc1Cl.
What is the InChIKey of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?
The InChIKey is WMNPSXGHPPLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-32-18-12-17(16(24)11-15(18)23)28-6-8-29(9-7-28)19(13-31)30-21-14(3-2-4-25-21)20(27-30)22-26-5-10-33-22/h2-5,10-13,19H,6-9H2,1H3.
What are the key properties of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde has a molecular weight of 470.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 87550269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).