[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C25H21ClFN5O — CID 25224709

IUPAC[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2cccnc12
InChIInChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-6-3-2-4-7-17)12-13-32(16)24-23-20(8-5-11-28-23)22(29-30-24)19-10-9-18(26)14-21(19)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyHONCMIRIXOSIJG-MRXNPFEDSA-N
MW461.93 g/mol
LogP4.84
Rot. Bonds3

About [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 25224709) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID25224709
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC Name[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2cccnc12
InChIInChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-6-3-2-4-7-17)12-13-32(16)24-23-20(8-5-11-28-23)22(29-30-24)19-10-9-18(26)14-21(19)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyHONCMIRIXOSIJG-MRXNPFEDSA-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 [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 25224709) is [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2cccnc12.
What is the InChIKey of [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is HONCMIRIXOSIJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c1-16-15-31(25(33)17-6-3-2-4-7-17)12-13-32(16)24-23-20(8-5-11-28-23)22(29-30-24)19-10-9-18(26)14-21(19)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-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 [(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25224709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).