2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile

C28H28F2N6O — CID 144991285

About 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile

2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile (PubChem CID 144991285) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile
• PubChem CID: 144991285
• Molecular Formula: C28H28F2N6O
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.23
• IUPAC Name: 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile
• SMILES: CN[C@H]1CCN(C(=O)C2=C(C)C(CCc3cc(F)c4nn(C)cc4c3)C(c3ccc(C#N)c(F)c3)=N2)C1
• InChI: InChI=1S/C28H28F2N6O/c1-16-22(7-4-17-10-20-14-35(3)34-27(20)24(30)11-17)26(18-5-6-19(13-31)23(29)12-18)33-25(16)28(37)36-9-8-21(15-36)32-2/h5-6,10-12,14,21-22,32H,4,7-9,15H2,1-3H3/t21-,22?/m0/s1
• InChIKey: OANWDBXVRPSNFY-HMTLIYDFSA-N
• XLogP: 3.87
• TPSA: 86.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile (CID 144991285) is 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile is CN[C@H]1CCN(C(=O)C2=C(C)C(CCc3cc(F)c4nn(C)cc4c3)C(c3ccc(C#N)c(F)c3)=N2)C1.

What is the InChIKey of 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile?

The InChIKey is OANWDBXVRPSNFY-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-16-22(7-4-17-10-20-14-35(3)34-27(20)24(30)11-17)26(18-5-6-19(13-31)23(29)12-18)33-25(16)28(37)36-9-8-21(15-36)32-2/h5-6,10-12,14,21-22,32H,4,7-9,15H2,1-3H3/t21-,22?/m0/s1.

What are the key properties of 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile?

2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile has a molecular weight of 502.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 144991285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).