N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide

C27H21N7O2 — CID 138491237

About N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide

N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide (PubChem CID 138491237) has the molecular formula C27H21N7O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
• PubChem CID: 138491237
• Molecular Formula: C27H21N7O2
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.18
• IUPAC Name: N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
• SMILES: C#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
• InChI: InChI=1S/C27H21N7O2/c1-2-25(35)31-19-7-5-17(6-8-19)27(36)33-13-10-18(16-33)23-14-21-20(9-12-28-26(21)32-23)22-15-30-34-24(22)4-3-11-29-34/h1,3-9,11-12,14-15,18H,10,13,16H2,(H,28,32)(H,31,35)/t18-/m1/s1
• InChIKey: SGNAPDRETJEGRA-GOSISDBHSA-N
• XLogP: 3.47
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?

The IUPAC name of N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide (CID 138491237) is N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide.

What is the SMILES notation for N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?

The canonical SMILES for N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide is C#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1.

What is the InChIKey of N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?

The InChIKey is SGNAPDRETJEGRA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H21N7O2/c1-2-25(35)31-19-7-5-17(6-8-19)27(36)33-13-10-18(16-33)23-14-21-20(9-12-28-26(21)32-23)22-15-30-34-24(22)4-3-11-29-34/h1,3-9,11-12,14-15,18H,10,13,16H2,(H,28,32)(H,31,35)/t18-/m1/s1.

What are the key properties of N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?

N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide has a molecular weight of 475.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 138491237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).