6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H29F4N7O3 — CID 154825742

About 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825742) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825742
• Molecular Formula: C27H29F4N7O3
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.23
• IUPAC Name: 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)ccc3F)CC2)nc1
• InChI: InChI=1S/C27H29F4N7O3/c28-21-5-4-19(41-16-18-2-1-7-38(18)22-15-34-35-25(39)24(22)27(29,30)31)12-20(21)26(40)37-10-8-36(9-11-37)23-6-3-17(13-32)14-33-23/h3-6,12,14,18,22,24,34H,1-2,7-11,15-16H2,(H,35,39)/t18-,22?,24?/m0/s1
• InChIKey: NRIMLOCTWMBQQV-IYHNFFKESA-N
• XLogP: 2.08
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825742) is 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)ccc3F)CC2)nc1.

What is the InChIKey of 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NRIMLOCTWMBQQV-IYHNFFKESA-N. The full InChI is InChI=1S/C27H29F4N7O3/c28-21-5-4-19(41-16-18-2-1-7-38(18)22-15-34-35-25(39)24(22)27(29,30)31)12-20(21)26(40)37-10-8-36(9-11-37)23-6-3-17(13-32)14-33-23/h3-6,12,14,18,22,24,34H,1-2,7-11,15-16H2,(H,35,39)/t18-,22?,24?/m0/s1.

What are the key properties of 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 575.57 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-fluoro-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).