1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

C25H23Cl2F2N5O2 — CID 19501481

IUPAC1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2nc(-c3ccco3)cc(C(F)F)c12
InChIInChI=1S/C25H23Cl2F2N5O2/c1-15-23-18(24(28)29)12-20(21-3-2-10-36-21)30-25(23)34(31-15)14-22(35)33-8-6-32(7-9-33)13-16-4-5-17(26)11-19(16)27/h2-5,10-12,24H,6-9,13-14H2,1H3
InChIKeyNPADXGFESNQHHZ-UHFFFAOYSA-N
MW534.39 g/mol
LogP5.59
Rot. Bonds6

About 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 19501481) has the molecular formula C25H23Cl2F2N5O2 and a molecular weight of 534.39 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID19501481
Molecular FormulaC25H23Cl2F2N5O2
Molecular Weight534.39 g/mol
Exact Mass533.12
IUPAC Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2nc(-c3ccco3)cc(C(F)F)c12
InChIInChI=1S/C25H23Cl2F2N5O2/c1-15-23-18(24(28)29)12-20(21-3-2-10-36-21)30-25(23)34(31-15)14-22(35)33-8-6-32(7-9-33)13-16-4-5-17(26)11-19(16)27/h2-5,10-12,24H,6-9,13-14H2,1H3
InChIKeyNPADXGFESNQHHZ-UHFFFAOYSA-N
XLogP5.59
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 19501481) is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2nc(-c3ccco3)cc(C(F)F)c12.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is NPADXGFESNQHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F2N5O2/c1-15-23-18(24(28)29)12-20(21-3-2-10-36-21)30-25(23)34(31-15)14-22(35)33-8-6-32(7-9-33)13-16-4-5-17(26)11-19(16)27/h2-5,10-12,24H,6-9,13-14H2,1H3.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 534.39 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19501481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).