(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

C25H27F2N5O — CID 25226948

IUPAC(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12
InChIInChI=1S/C25H27F2N5O/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyWSZVNQBPFUINTO-KRWDZBQOSA-N
MW451.52 g/mol
LogP4.55
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone (PubChem CID 25226948) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
PubChem CID25226948
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12
InChIInChI=1S/C25H27F2N5O/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyWSZVNQBPFUINTO-KRWDZBQOSA-N
XLogP4.55
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone (CID 25226948) is (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone is C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The InChIKey is WSZVNQBPFUINTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone has a molecular weight of 451.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25226948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).