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

C25H27ClFN5O — CID 25226760

IUPAC[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESC[C@@H]1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C25H27ClFN5O/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/h7-10,13-14,16-17H,2-6,11-12,15H2,1H3/t16-/m1/s1
InChIKeyBOJMJFFPPBGVPO-MRXNPFEDSA-N
MW467.98 g/mol
LogP5.10
Rot. Bonds3

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

[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone (PubChem CID 25226760) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone
PubChem CID25226760
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESC[C@@H]1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C25H27ClFN5O/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/h7-10,13-14,16-17H,2-6,11-12,15H2,1H3/t16-/m1/s1
InChIKeyBOJMJFFPPBGVPO-MRXNPFEDSA-N
XLogP5.10
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone (CID 25226760) is [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone is C[C@@H]1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(Cl)cc2F)c2ccncc12.
What is the InChIKey of [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The InChIKey is BOJMJFFPPBGVPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClFN5O/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/h7-10,13-14,16-17H,2-6,11-12,15H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone?
[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone has a molecular weight of 467.98 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 25226760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).