N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide

C30H40F2N6O4S — CID 46913434

IUPACN-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)nn(C)c1N1CCC(CNS(=O)(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H40F2N6O4S/c1-17-25(27(39)35-26-21-9-20-10-22(26)14-30(12-20,13-21)29(33)40)36-37(2)28(17)38-7-5-18(6-8-38)15-34-43(41,42)16-19-3-4-23(31)24(32)11-19/h3-4,11,18,20-22,26,34H,5-10,12-16H2,1-2H3,(H2,33,40)(H,35,39)
InChIKeyUHRQLZUKSAXVNM-UHFFFAOYSA-N
MW618.75 g/mol
LogP2.75
Rot. Bonds9

About N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide

N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 46913434) has the molecular formula C30H40F2N6O4S and a molecular weight of 618.75 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide
PubChem CID46913434
Molecular FormulaC30H40F2N6O4S
Molecular Weight618.75 g/mol
Exact Mass618.28
IUPAC NameN-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)nn(C)c1N1CCC(CNS(=O)(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H40F2N6O4S/c1-17-25(27(39)35-26-21-9-20-10-22(26)14-30(12-20,13-21)29(33)40)36-37(2)28(17)38-7-5-18(6-8-38)15-34-43(41,42)16-19-3-4-23(31)24(32)11-19/h3-4,11,18,20-22,26,34H,5-10,12-16H2,1-2H3,(H2,33,40)(H,35,39)
InChIKeyUHRQLZUKSAXVNM-UHFFFAOYSA-N
XLogP2.75
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide (CID 46913434) is N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide is Cc1c(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)nn(C)c1N1CCC(CNS(=O)(=O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide?
The InChIKey is UHRQLZUKSAXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O4S/c1-17-25(27(39)35-26-21-9-20-10-22(26)14-30(12-20,13-21)29(33)40)36-37(2)28(17)38-7-5-18(6-8-38)15-34-43(41,42)16-19-3-4-23(31)24(32)11-19/h3-4,11,18,20-22,26,34H,5-10,12-16H2,1-2H3,(H2,33,40)(H,35,39).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide?
N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 618.75 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-5-[4-[[(3,4-difluorophenyl)methylsulfonylamino]methyl]piperidin-1-yl]-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 46913434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).