(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

C26H29F2N5O — CID 25227134

IUPAC(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)[C@@H](C)CN1c1nnc(-c2ccccc2)c2ccncc12
InChIInChI=1S/C26H29F2N5O/c1-17-16-33(25(34)20-8-11-26(27,28)12-9-20)18(2)15-32(17)24-22-14-29-13-10-21(22)23(30-31-24)19-6-4-3-5-7-19/h3-7,10,13-14,17-18,20H,8-9,11-12,15-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyHIVLVCOINOPLRU-MSOLQXFVSA-N
MW465.55 g/mol
LogP4.94
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone (PubChem CID 25227134) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
PubChem CID25227134
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)[C@@H](C)CN1c1nnc(-c2ccccc2)c2ccncc12
InChIInChI=1S/C26H29F2N5O/c1-17-16-33(25(34)20-8-11-26(27,28)12-9-20)18(2)15-32(17)24-22-14-29-13-10-21(22)23(30-31-24)19-6-4-3-5-7-19/h3-7,10,13-14,17-18,20H,8-9,11-12,15-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyHIVLVCOINOPLRU-MSOLQXFVSA-N
XLogP4.94
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone (CID 25227134) is (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)[C@@H](C)CN1c1nnc(-c2ccccc2)c2ccncc12.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
The InChIKey is HIVLVCOINOPLRU-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-17-16-33(25(34)20-8-11-26(27,28)12-9-20)18(2)15-32(17)24-22-14-29-13-10-21(22)23(30-31-24)19-6-4-3-5-7-19/h3-7,10,13-14,17-18,20H,8-9,11-12,15-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(2S,5R)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25227134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).