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

C29H37ClFN5O4S — CID 46913639

IUPAC4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC[C@H](N(C2CC2)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H37ClFN5O4S/c1-34-28(24(30)26(33-34)27(37)32-25-18-11-17-12-19(25)15-29(38,13-17)14-18)35-10-2-3-22(16-35)36(21-6-7-21)41(39,40)23-8-4-20(31)5-9-23/h4-5,8-9,17-19,21-22,25,38H,2-3,6-7,10-16H2,1H3,(H,32,37)/t17?,18?,19?,22-,25?,29?/m0/s1
InChIKeyCNACPIXGJNJJCP-KTFXGQCESA-N
MW606.16 g/mol
LogP3.70
Rot. Bonds7

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

4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913639) has the molecular formula C29H37ClFN5O4S and a molecular weight of 606.16 g/mol. Its IUPAC name is 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913639
Molecular FormulaC29H37ClFN5O4S
Molecular Weight606.16 g/mol
Exact Mass605.22
IUPAC Name4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC[C@H](N(C2CC2)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H37ClFN5O4S/c1-34-28(24(30)26(33-34)27(37)32-25-18-11-17-12-19(25)15-29(38,13-17)14-18)35-10-2-3-22(16-35)36(21-6-7-21)41(39,40)23-8-4-20(31)5-9-23/h4-5,8-9,17-19,21-22,25,38H,2-3,6-7,10-16H2,1H3,(H,32,37)/t17?,18?,19?,22-,25?,29?/m0/s1
InChIKeyCNACPIXGJNJJCP-KTFXGQCESA-N
XLogP3.70
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.16
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913639) is 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC[C@H](N(C2CC2)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is CNACPIXGJNJJCP-KTFXGQCESA-N. The full InChI is InChI=1S/C29H37ClFN5O4S/c1-34-28(24(30)26(33-34)27(37)32-25-18-11-17-12-19(25)15-29(38,13-17)14-18)35-10-2-3-22(16-35)36(21-6-7-21)41(39,40)23-8-4-20(31)5-9-23/h4-5,8-9,17-19,21-22,25,38H,2-3,6-7,10-16H2,1H3,(H,32,37)/t17?,18?,19?,22-,25?,29?/m0/s1.
What are the key properties of 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 606.16 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3S)-3-[cyclopropyl-(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).