[4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid

C24H25ClN8O3 — CID 135365588

About [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid

[4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid (PubChem CID 135365588) has the molecular formula C24H25ClN8O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
• PubChem CID: 135365588
• Molecular Formula: C24H25ClN8O3
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.17
• IUPAC Name: [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
• SMILES: O=C(O)NC1(C(=O)NC(Cn2cccn2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C24H25ClN8O3/c25-17-4-2-16(3-5-17)19(14-33-11-1-9-29-33)30-22(34)24(31-23(35)36)7-12-32(13-8-24)21-18-6-10-26-20(18)27-15-28-21/h1-6,9-11,15,19,31H,7-8,12-14H2,(H,30,34)(H,35,36)(H,26,27,28)
• InChIKey: JQCYYNDAPRFGDP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 141.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?

The IUPAC name of [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid (CID 135365588) is [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid.

What is the SMILES notation for [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?

The canonical SMILES for [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid is O=C(O)NC1(C(=O)NC(Cn2cccn2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?

The InChIKey is JQCYYNDAPRFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O3/c25-17-4-2-16(3-5-17)19(14-33-11-1-9-29-33)30-22(34)24(31-23(35)36)7-12-32(13-8-24)21-18-6-10-26-20(18)27-15-28-21/h1-6,9-11,15,19,31H,7-8,12-14H2,(H,30,34)(H,35,36)(H,26,27,28).

What are the key properties of [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?

[4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid has a molecular weight of 508.97 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 135365588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).