N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C33H35F3N6O5S — CID 169271023

IUPACN-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C33H35F3N6O5S/c34-33(35,36)26-11-23(25-13-27(43)18-37-17-25)10-24(12-26)31(45)42-5-3-41(4-6-42)29-2-1-28(38-39-29)30(44)40-48(46,47)19-32-14-20-7-21(15-32)9-22(8-20)16-32/h1-2,10-13,17-18,20-22,43H,3-9,14-16,19H2,(H,40,44)
InChIKeyUUFCMWJAKFJWLS-UHFFFAOYSA-N
MW684.74 g/mol
LogP4.50
Rot. Bonds7

About N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271023) has the molecular formula C33H35F3N6O5S and a molecular weight of 684.74 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169271023
Molecular FormulaC33H35F3N6O5S
Molecular Weight684.74 g/mol
Exact Mass684.23
IUPAC NameN-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C33H35F3N6O5S/c34-33(35,36)26-11-23(25-13-27(43)18-37-17-25)10-24(12-26)31(45)42-5-3-41(4-6-42)29-2-1-28(38-39-29)30(44)40-48(46,47)19-32-14-20-7-21(15-32)9-22(8-20)16-32/h1-2,10-13,17-18,20-22,43H,3-9,14-16,19H2,(H,40,44)
InChIKeyUUFCMWJAKFJWLS-UHFFFAOYSA-N
XLogP4.50
TPSA145.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271023) is N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is UUFCMWJAKFJWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O5S/c34-33(35,36)26-11-23(25-13-27(43)18-37-17-25)10-24(12-26)31(45)42-5-3-41(4-6-42)29-2-1-28(38-39-29)30(44)40-48(46,47)19-32-14-20-7-21(15-32)9-22(8-20)16-32/h1-2,10-13,17-18,20-22,43H,3-9,14-16,19H2,(H,40,44).
What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 684.74 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).