(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone

C26H26F5N5O — CID 25227314

IUPAC(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12
InChIInChI=1S/C26H26F5N5O/c1-16-15-35(24(37)18-6-9-25(27,28)10-7-18)12-13-36(16)23-21-14-32-11-8-20(21)22(33-34-23)17-2-4-19(5-3-17)26(29,30)31/h2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3/t16-/m1/s1
InChIKeyHKKRMVNOJJUEBA-MRXNPFEDSA-N
MW519.52 g/mol
LogP5.57
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone (PubChem CID 25227314) has the molecular formula C26H26F5N5O and a molecular weight of 519.52 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
PubChem CID25227314
Molecular FormulaC26H26F5N5O
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12
InChIInChI=1S/C26H26F5N5O/c1-16-15-35(24(37)18-6-9-25(27,28)10-7-18)12-13-36(16)23-21-14-32-11-8-20(21)22(33-34-23)17-2-4-19(5-3-17)26(29,30)31/h2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3/t16-/m1/s1
InChIKeyHKKRMVNOJJUEBA-MRXNPFEDSA-N
XLogP5.57
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone (CID 25227314) is (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HKKRMVNOJJUEBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26F5N5O/c1-16-15-35(24(37)18-6-9-25(27,28)10-7-18)12-13-36(16)23-21-14-32-11-8-20(21)22(33-34-23)17-2-4-19(5-3-17)26(29,30)31/h2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone has a molecular weight of 519.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 25227314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).