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

C30H40ClFN6O3 — CID 46913329

IUPAC4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C30H40ClFN6O3/c1-36(17-19-3-5-23(32)6-4-19)29(40)33-16-18-7-9-38(10-8-18)28-24(31)26(35-37(28)2)27(39)34-25-21-11-20-12-22(25)15-30(41,13-20)14-21/h3-6,18,20-22,25,41H,7-17H2,1-2H3,(H,33,40)(H,34,39)
InChIKeyOCADVXJASMOADL-UHFFFAOYSA-N
MW587.14 g/mol
LogP3.94
Rot. Bonds7

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

4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913329) has the molecular formula C30H40ClFN6O3 and a molecular weight of 587.14 g/mol. Its IUPAC name is 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913329
Molecular FormulaC30H40ClFN6O3
Molecular Weight587.14 g/mol
Exact Mass586.28
IUPAC Name4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C30H40ClFN6O3/c1-36(17-19-3-5-23(32)6-4-19)29(40)33-16-18-7-9-38(10-8-18)28-24(31)26(35-37(28)2)27(39)34-25-21-11-20-12-22(25)15-30(41,13-20)14-21/h3-6,18,20-22,25,41H,7-17H2,1-2H3,(H,33,40)(H,34,39)
InChIKeyOCADVXJASMOADL-UHFFFAOYSA-N
XLogP3.94
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.14
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913329) is 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(Cc1ccc(F)cc1)C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.
What is the InChIKey of 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is OCADVXJASMOADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClFN6O3/c1-36(17-19-3-5-23(32)6-4-19)29(40)33-16-18-7-9-38(10-8-18)28-24(31)26(35-37(28)2)27(39)34-25-21-11-20-12-22(25)15-30(41,13-20)14-21/h3-6,18,20-22,25,41H,7-17H2,1-2H3,(H,33,40)(H,34,39).
What are the key properties of 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 587.14 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).