4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one

C26H23ClFN5O3 — CID 126651246

IUPAC4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCc1cc(OCc2[nH]nc3cnccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl
InChIInChI=1S/C26H23ClFN5O3/c1-15-9-24(36-14-23-17-5-6-29-12-22(17)30-31-23)19(11-20(15)27)18-10-16(3-4-21(18)28)26(35)33-8-7-32(2)25(34)13-33/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,31)
InChIKeyGNNXQZACLCWKEB-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one

4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one (PubChem CID 126651246) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
PubChem CID126651246
Molecular FormulaC26H23ClFN5O3
Molecular Weight507.95 g/mol
Exact Mass507.15
IUPAC Name4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCc1cc(OCc2[nH]nc3cnccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl
InChIInChI=1S/C26H23ClFN5O3/c1-15-9-24(36-14-23-17-5-6-29-12-22(17)30-31-23)19(11-20(15)27)18-10-16(3-4-21(18)28)26(35)33-8-7-32(2)25(34)13-33/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,31)
InChIKeyGNNXQZACLCWKEB-UHFFFAOYSA-N
XLogP4.22
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one (CID 126651246) is 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one is Cc1cc(OCc2[nH]nc3cnccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl.
What is the InChIKey of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The InChIKey is GNNXQZACLCWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-15-9-24(36-14-23-17-5-6-29-12-22(17)30-31-23)19(11-20(15)27)18-10-16(3-4-21(18)28)26(35)33-8-7-32(2)25(34)13-33/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one has a molecular weight of 507.95 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 126651246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).