4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

C26H26F2N6O — CID 25227316

IUPAC4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccncc12
InChIInChI=1S/C26H26F2N6O/c1-17-16-33(25(35)20-6-9-26(27,28)10-7-20)12-13-34(17)24-22-15-30-11-8-21(22)23(31-32-24)19-4-2-18(14-29)3-5-19/h2-5,8,11,15,17,20H,6-7,9-10,12-13,16H2,1H3/t17-/m1/s1
InChIKeyYXFPJWHSWPJYDH-QGZVFWFLSA-N
MW476.53 g/mol
LogP4.43
Rot. Bonds3

About 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (PubChem CID 25227316) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
PubChem CID25227316
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccncc12
InChIInChI=1S/C26H26F2N6O/c1-17-16-33(25(35)20-6-9-26(27,28)10-7-20)12-13-34(17)24-22-15-30-11-8-21(22)23(31-32-24)19-4-2-18(14-29)3-5-19/h2-5,8,11,15,17,20H,6-7,9-10,12-13,16H2,1H3/t17-/m1/s1
InChIKeyYXFPJWHSWPJYDH-QGZVFWFLSA-N
XLogP4.43
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (CID 25227316) is 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccncc12.
What is the InChIKey of 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The InChIKey is YXFPJWHSWPJYDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-17-16-33(25(35)20-6-9-26(27,28)10-7-20)12-13-34(17)24-22-15-30-11-8-21(22)23(31-32-24)19-4-2-18(14-29)3-5-19/h2-5,8,11,15,17,20H,6-7,9-10,12-13,16H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile has a molecular weight of 476.53 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is sourced from PubChem (CID 25227316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).