1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C21H18FN5O — CID 144792965

About 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 144792965) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 144792965
• Molecular Formula: C21H18FN5O
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.15
• IUPAC Name: 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: C=C1[C@H](C#Cc2cc(F)cc(-n3nc(C(N)=O)c4cccnc43)c2)CCN1C
• InChI: InChI=1S/C21H18FN5O/c1-13-15(7-9-26(13)2)6-5-14-10-16(22)12-17(11-14)27-21-18(4-3-8-24-21)19(25-27)20(23)28/h3-4,8,10-12,15H,1,7,9H2,2H3,(H2,23,28)/t15-/m1/s1
• InChIKey: HRTCXJFHPFUPGM-OAHLLOKOSA-N
• XLogP: 2.48
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 144792965) is 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is C=C1[C@H](C#Cc2cc(F)cc(-n3nc(C(N)=O)c4cccnc43)c2)CCN1C.

What is the InChIKey of 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is HRTCXJFHPFUPGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-13-15(7-9-26(13)2)6-5-14-10-16(22)12-17(11-14)27-21-18(4-3-8-24-21)19(25-27)20(23)28/h3-4,8,10-12,15H,1,7,9H2,2H3,(H2,23,28)/t15-/m1/s1.

What are the key properties of 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 144792965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).