4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide

C32H42ClN5O3 — CID 46913537

IUPAC4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide
SMILESCc1ccc(C2(C(=O)N(C)C3CCN(c4c(Cl)c(C(=O)NC5C6CC7CC5CC(O)(C7)C6)nn4C)CC3)CC2)cc1
InChIInChI=1S/C32H42ClN5O3/c1-19-4-6-23(7-5-19)32(10-11-32)30(40)36(2)24-8-12-38(13-9-24)29-25(33)27(35-37(29)3)28(39)34-26-21-14-20-15-22(26)18-31(41,16-20)17-21/h4-7,20-22,24,26,41H,8-18H2,1-3H3,(H,34,39)
InChIKeyMIGAHCABYNKOMH-UHFFFAOYSA-N
MW580.17 g/mol
LogP4.21
Rot. Bonds6

About 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide

4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide (PubChem CID 46913537) has the molecular formula C32H42ClN5O3 and a molecular weight of 580.17 g/mol. Its IUPAC name is 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide
PubChem CID46913537
Molecular FormulaC32H42ClN5O3
Molecular Weight580.17 g/mol
Exact Mass579.30
IUPAC Name4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide
SMILESCc1ccc(C2(C(=O)N(C)C3CCN(c4c(Cl)c(C(=O)NC5C6CC7CC5CC(O)(C7)C6)nn4C)CC3)CC2)cc1
InChIInChI=1S/C32H42ClN5O3/c1-19-4-6-23(7-5-19)32(10-11-32)30(40)36(2)24-8-12-38(13-9-24)29-25(33)27(35-37(29)3)28(39)34-26-21-14-20-15-22(26)18-31(41,16-20)17-21/h4-7,20-22,24,26,41H,8-18H2,1-3H3,(H,34,39)
InChIKeyMIGAHCABYNKOMH-UHFFFAOYSA-N
XLogP4.21
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.17
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide (CID 46913537) is 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide is Cc1ccc(C2(C(=O)N(C)C3CCN(c4c(Cl)c(C(=O)NC5C6CC7CC5CC(O)(C7)C6)nn4C)CC3)CC2)cc1.
What is the InChIKey of 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide?
The InChIKey is MIGAHCABYNKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O3/c1-19-4-6-23(7-5-19)32(10-11-32)30(40)36(2)24-8-12-38(13-9-24)29-25(33)27(35-37(29)3)28(39)34-26-21-14-20-15-22(26)18-31(41,16-20)17-21/h4-7,20-22,24,26,41H,8-18H2,1-3H3,(H,34,39).
What are the key properties of 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide?
4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide has a molecular weight of 580.17 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-[methyl-[1-(4-methylphenyl)cyclopropanecarbonyl]amino]piperidin-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 46913537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).