4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C27H35ClFN5O4S — CID 46913327

IUPAC4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H35ClFN5O4S/c1-33-26(34-8-6-16(7-9-34)15-30-39(37,38)21-5-3-2-4-20(21)29)22(28)24(32-33)25(35)31-23-18-10-17-11-19(23)14-27(36,12-17)13-18/h2-5,16-19,23,30,36H,6-15H2,1H3,(H,31,35)
InChIKeyXVCUSHJCIIASFD-UHFFFAOYSA-N
MW580.13 g/mol
LogP3.08
Rot. Bonds7

About 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913327) has the molecular formula C27H35ClFN5O4S and a molecular weight of 580.13 g/mol. Its IUPAC name is 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913327
Molecular FormulaC27H35ClFN5O4S
Molecular Weight580.13 g/mol
Exact Mass579.21
IUPAC Name4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H35ClFN5O4S/c1-33-26(34-8-6-16(7-9-34)15-30-39(37,38)21-5-3-2-4-20(21)29)22(28)24(32-33)25(35)31-23-18-10-17-11-19(23)14-27(36,12-17)13-18/h2-5,16-19,23,30,36H,6-15H2,1H3,(H,31,35)
InChIKeyXVCUSHJCIIASFD-UHFFFAOYSA-N
XLogP3.08
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.13
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 58202188
4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 67043252
4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913226
4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913227
4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913328
4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913329
4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913435
4-chloro-5-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913436
4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913437
4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913538
4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913639
4-chloro-1-ethyl-5-[(4-fluoro-2-pyridinyl)-methylamino]-N-(5-hydroxy-2-adamantyl)pyrazole-3-carboxamide
CID 72190569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913327) is 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNS(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is XVCUSHJCIIASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O4S/c1-33-26(34-8-6-16(7-9-34)15-30-39(37,38)21-5-3-2-4-20(21)29)22(28)24(32-33)25(35)31-23-18-10-17-11-19(23)14-27(36,12-17)13-18/h2-5,16-19,23,30,36H,6-15H2,1H3,(H,31,35).
What are the key properties of 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 580.13 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).