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4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

C29H36F2N6O3 — CID 143777521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2nnc(N3CCN(C)[C@@H](C)C3)c3cnccc23)cc1.O=CC1CCC(F)(F)CC1
InChIInChI=1S/C22H26N6O2.C7H10F2O/c1-15-14-28(11-10-27(15)2)21-19-13-23-9-8-18(19)20(25-26-21)17-6-4-16(5-7-17)12-24-22(29)30-3;8-7(9)3-1-6(5-10)2-4-7/h4-9,13,15H,10-12,14H2,1-3H3,(H,24,29);5-6H,1-4H2/t15-;/m0./s1
InChIKeyVJWMVQLHLWUSEK-RSAXXLAASA-N
MW554.64 g/mol
LogP4.70
Rot. Bonds5

About 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (PubChem CID 143777521) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
PubChem CID143777521
Molecular FormulaC29H36F2N6O3
Molecular Weight554.64 g/mol
Exact Mass554.28
IUPAC Name4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2nnc(N3CCN(C)[C@@H](C)C3)c3cnccc23)cc1.O=CC1CCC(F)(F)CC1
InChIInChI=1S/C22H26N6O2.C7H10F2O/c1-15-14-28(11-10-27(15)2)21-19-13-23-9-8-18(19)20(25-26-21)17-6-4-16(5-7-17)12-24-22(29)30-3;8-7(9)3-1-6(5-10)2-4-7/h4-9,13,15H,10-12,14H2,1-3H3,(H,24,29);5-6H,1-4H2/t15-;/m0./s1
InChIKeyVJWMVQLHLWUSEK-RSAXXLAASA-N
XLogP4.70
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?
The IUPAC name of 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (CID 143777521) is 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(-c2nnc(N3CCN(C)[C@@H](C)C3)c3cnccc23)cc1.O=CC1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?
The InChIKey is VJWMVQLHLWUSEK-RSAXXLAASA-N. The full InChI is InChI=1S/C22H26N6O2.C7H10F2O/c1-15-14-28(11-10-27(15)2)21-19-13-23-9-8-18(19)20(25-26-21)17-6-4-16(5-7-17)12-24-22(29)30-3;8-7(9)3-1-6(5-10)2-4-7/h4-9,13,15H,10-12,14H2,1-3H3,(H,24,29);5-6H,1-4H2/t15-;/m0./s1.
What are the key properties of 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?
4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 143777521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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