1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

C34H39N7O — CID 24816135

About 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (PubChem CID 24816135) has the molecular formula C34H39N7O and a molecular weight of 561.73 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
• PubChem CID: 24816135
• Molecular Formula: C34H39N7O
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.32
• IUPAC Name: 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
• SMILES: CCN(CC)C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)cc1
• InChI: InChI=1S/C34H39N7O/c1-4-40(5-2)34(42)36-27-15-13-26(14-16-27)32-30(23-41(6-3)38-32)28-17-18-35-33-29(28)21-31(37-33)25-11-9-24(10-12-25)22-39-19-7-8-20-39/h9-18,21,23H,4-8,19-20,22H2,1-3H3,(H,35,37)(H,36,42)
• InChIKey: ZFHZHTJDIUXQQO-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The IUPAC name of 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (CID 24816135) is 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

What is the SMILES notation for 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The canonical SMILES for 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is CCN(CC)C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)cc1.

What is the InChIKey of 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The InChIKey is ZFHZHTJDIUXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O/c1-4-40(5-2)34(42)36-27-15-13-26(14-16-27)32-30(23-41(6-3)38-32)28-17-18-35-33-29(28)21-31(37-33)25-11-9-24(10-12-25)22-39-19-7-8-20-39/h9-18,21,23H,4-8,19-20,22H2,1-3H3,(H,35,37)(H,36,42).

What are the key properties of 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea has a molecular weight of 561.73 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-diethyl-3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 24816135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).