3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea

C23H26ClN5O2 — CID 174344318

About 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea (PubChem CID 174344318) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea
• PubChem CID: 174344318
• Molecular Formula: C23H26ClN5O2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.18
• IUPAC Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea
• SMILES: Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3ccc4cc[nH]c4n3)C2)ccc1Cl
• InChI: InChI=1S/C23H26ClN5O2/c1-15-12-16(5-7-19(15)24)13-26-23(31)28(2)18-4-3-11-29(14-18)22(30)20-8-6-17-9-10-25-21(17)27-20/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,25,27)(H,26,31)/t18-/m1/s1
• InChIKey: PSMZXNKJRTZYGU-GOSISDBHSA-N
• XLogP: 3.97
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea (CID 174344318) is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea is Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3ccc4cc[nH]c4n3)C2)ccc1Cl.

What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea?

The InChIKey is PSMZXNKJRTZYGU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-15-12-16(5-7-19(15)24)13-26-23(31)28(2)18-4-3-11-29(14-18)22(30)20-8-6-17-9-10-25-21(17)27-20/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,25,27)(H,26,31)/t18-/m1/s1.

What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea?

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea has a molecular weight of 439.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 174344318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).