3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea

C22H24ClF3N6O2 — CID 171644684

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea (PubChem CID 171644684) has the molecular formula C22H24ClF3N6O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea
• PubChem CID: 171644684
• Molecular Formula: C22H24ClF3N6O2
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.16
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)c2ccn(CC(F)(F)F)n2)C1
• InChI: InChI=1S/C22H24ClF3N6O2/c1-30(21(34)27-11-16-10-14-9-15(23)4-5-18(14)28-16)17-3-2-7-31(12-17)20(33)19-6-8-32(29-19)13-22(24,25)26/h4-6,8-10,17,28H,2-3,7,11-13H2,1H3,(H,27,34)/t17-/m1/s1
• InChIKey: GPTCLJMHUSKAGD-QGZVFWFLSA-N
• XLogP: 4.03
• TPSA: 86.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea (CID 171644684) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea.

What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea?

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)c2ccn(CC(F)(F)F)n2)C1.

What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea?

The InChIKey is GPTCLJMHUSKAGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClF3N6O2/c1-30(21(34)27-11-16-10-14-9-15(23)4-5-18(14)28-16)17-3-2-7-31(12-17)20(33)19-6-8-32(29-19)13-22(24,25)26/h4-6,8-10,17,28H,2-3,7,11-13H2,1H3,(H,27,34)/t17-/m1/s1.

What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea?

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea has a molecular weight of 496.92 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea is sourced from PubChem (CID 171644684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).