N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide

C28H34F2N6O2 — CID 143777498

IUPACN-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2nnc(N3CCN(C(O)C4CCC(F)(F)CC4)C(C)C3)c3cnccc23)cc1
InChIInChI=1S/C28H34F2N6O2/c1-18-17-35(13-14-36(18)27(38)22-7-10-28(29,30)11-8-22)26-24-16-31-12-9-23(24)25(33-34-26)21-5-3-20(4-6-21)15-32-19(2)37/h3-6,9,12,16,18,22,27,38H,7-8,10-11,13-15,17H2,1-2H3,(H,32,37)
InChIKeyCTTAQRNLSMIRRY-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.98
Rot. Bonds6

About N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide

N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide (PubChem CID 143777498) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
PubChem CID143777498
Molecular FormulaC28H34F2N6O2
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC NameN-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2nnc(N3CCN(C(O)C4CCC(F)(F)CC4)C(C)C3)c3cnccc23)cc1
InChIInChI=1S/C28H34F2N6O2/c1-18-17-35(13-14-36(18)27(38)22-7-10-28(29,30)11-8-22)26-24-16-31-12-9-23(24)25(33-34-26)21-5-3-20(4-6-21)15-32-19(2)37/h3-6,9,12,16,18,22,27,38H,7-8,10-11,13-15,17H2,1-2H3,(H,32,37)
InChIKeyCTTAQRNLSMIRRY-UHFFFAOYSA-N
XLogP3.98
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide with MolForge

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Related Compounds

(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855896
N-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}acetamide
CID 25065894
US11702418, Example 21-7
CID 156495741
US11702418, Example 20-2
CID 156527591
N-(2,6-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46856024
4-(hydroxymethyl)-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056004
US20240116926, Example 25
CID 169259215
US20240116926, Example 26
CID 169259260
US20240116926, Example 33
CID 169259363
US20240116926, Example 32
CID 169259438
[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
CID 25226395

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide (CID 143777498) is N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2nnc(N3CCN(C(O)C4CCC(F)(F)CC4)C(C)C3)c3cnccc23)cc1.
What is the InChIKey of N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide?
The InChIKey is CTTAQRNLSMIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-18-17-35(13-14-36(18)27(38)22-7-10-28(29,30)11-8-22)26-24-16-31-12-9-23(24)25(33-34-26)21-5-3-20(4-6-21)15-32-19(2)37/h3-6,9,12,16,18,22,27,38H,7-8,10-11,13-15,17H2,1-2H3,(H,32,37).
What are the key properties of N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide?
N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide has a molecular weight of 524.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 143777498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).