(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone

C26H29F2N5O2 — CID 68938214

IUPAC(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N5O2/c1-17-15-32(12-13-33(17)25(35)20-6-9-26(27,28)10-7-20)24-22-14-29-11-8-21(22)23(30-31-24)19-4-2-18(16-34)3-5-19/h2-5,8,11,14,17,20,34H,6-7,9-10,12-13,15-16H2,1H3
InChIKeyPEDWNQSXNBTHJK-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.05
Rot. Bonds4

About (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone

(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 68938214) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID68938214
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N5O2/c1-17-15-32(12-13-33(17)25(35)20-6-9-26(27,28)10-7-20)24-22-14-29-11-8-21(22)23(30-31-24)19-4-2-18(16-34)3-5-19/h2-5,8,11,14,17,20,34H,6-7,9-10,12-13,15-16H2,1H3
InChIKeyPEDWNQSXNBTHJK-UHFFFAOYSA-N
XLogP4.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 68938214) is (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is PEDWNQSXNBTHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-17-15-32(12-13-33(17)25(35)20-6-9-26(27,28)10-7-20)24-22-14-29-11-8-21(22)23(30-31-24)19-4-2-18(16-34)3-5-19/h2-5,8,11,14,17,20,34H,6-7,9-10,12-13,15-16H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 481.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 68938214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).