[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid

C27H30F2N6O3 — CID 68728798

IUPAC[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid
SMILESCC1CN(c2nnc(-c3ccc(CNC(=O)O)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C27H30F2N6O3/c1-17-16-34(12-13-35(17)25(36)20-6-9-27(28,29)10-7-20)24-22-15-30-11-8-21(22)23(32-33-24)19-4-2-18(3-5-19)14-31-26(37)38/h2-5,8,11,15,17,20,31H,6-7,9-10,12-14,16H2,1H3,(H,37,38)
InChIKeySJAQESZTIISXSL-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.32
Rot. Bonds5

About [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid (PubChem CID 68728798) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid
PubChem CID68728798
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid
SMILESCC1CN(c2nnc(-c3ccc(CNC(=O)O)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C27H30F2N6O3/c1-17-16-34(12-13-35(17)25(36)20-6-9-27(28,29)10-7-20)24-22-15-30-11-8-21(22)23(32-33-24)19-4-2-18(3-5-19)14-31-26(37)38/h2-5,8,11,15,17,20,31H,6-7,9-10,12-14,16H2,1H3,(H,37,38)
InChIKeySJAQESZTIISXSL-UHFFFAOYSA-N
XLogP4.32
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid (CID 68728798) is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid is CC1CN(c2nnc(-c3ccc(CNC(=O)O)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid?
The InChIKey is SJAQESZTIISXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-17-16-34(12-13-35(17)25(36)20-6-9-27(28,29)10-7-20)24-22-15-30-11-8-21(22)23(32-33-24)19-4-2-18(3-5-19)14-31-26(37)38/h2-5,8,11,15,17,20,31H,6-7,9-10,12-14,16H2,1H3,(H,37,38).
What are the key properties of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid?
[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid has a molecular weight of 524.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 68728798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).