4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

C25H26ClF2N7 — CID 90141989

IUPAC4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccnc(C(C)(F)F)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C25H26ClF2N7/c1-25(27,28)19-16-18(8-9-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h3-9,16H,10-15H2,1-2H3
InChIKeyXYGKPNBOFDMBCR-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.57
Rot. Bonds6

About 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 90141989) has the molecular formula C25H26ClF2N7 and a molecular weight of 497.98 g/mol. Its IUPAC name is 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID90141989
Molecular FormulaC25H26ClF2N7
Molecular Weight497.98 g/mol
Exact Mass497.19
IUPAC Name4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccnc(C(C)(F)F)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C25H26ClF2N7/c1-25(27,28)19-16-18(8-9-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h3-9,16H,10-15H2,1-2H3
InChIKeyXYGKPNBOFDMBCR-UHFFFAOYSA-N
XLogP4.57
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (CID 90141989) is 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccnc(C(C)(F)F)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is XYGKPNBOFDMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7/c1-25(27,28)19-16-18(8-9-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 497.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90141989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).