[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C25H21ClFN5O — CID 68748970

IUPAC[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-5-3-2-4-6-17)11-12-32(16)24-21-14-28-10-9-19(21)23(29-30-24)20-8-7-18(26)13-22(20)27/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyJEZQBVPSTANSBA-UHFFFAOYSA-N
MW461.93 g/mol
LogP4.84
Rot. Bonds3

About [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 68748970) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID68748970
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC Name[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-5-3-2-4-6-17)11-12-32(16)24-21-14-28-10-9-19(21)23(29-30-24)20-8-7-18(26)13-22(20)27/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyJEZQBVPSTANSBA-UHFFFAOYSA-N
XLogP4.84
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 68748970) is [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12.
What is the InChIKey of [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is JEZQBVPSTANSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-5-3-2-4-6-17)11-12-32(16)24-21-14-28-10-9-19(21)23(29-30-24)20-8-7-18(26)13-22(20)27/h2-10,13-14,16H,11-12,15H2,1H3.
What are the key properties of [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 461.93 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 68748970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).