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

C28H32F3N7O3 — CID 154825751

IUPAC6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1C[C@@H](COc2cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c2)N(C2CNNC(=O)C2C(F)(F)F)C1
InChIInChI=1S/C28H32F3N7O3/c1-18-11-21(38(16-18)23-15-34-35-26(39)25(23)28(29,30)31)17-41-22-4-2-3-20(12-22)27(40)37-9-7-36(8-10-37)24-6-5-19(13-32)14-33-24/h2-6,12,14,18,21,23,25,34H,7-11,15-17H2,1H3,(H,35,39)/t18-,21+,23?,25?/m1/s1
InChIKeyUXQBAUKWWKSCIQ-PSUVRGLDSA-N
MW571.60 g/mol
LogP2.19
Rot. Bonds6

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

6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825751) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825751
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1C[C@@H](COc2cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c2)N(C2CNNC(=O)C2C(F)(F)F)C1
InChIInChI=1S/C28H32F3N7O3/c1-18-11-21(38(16-18)23-15-34-35-26(39)25(23)28(29,30)31)17-41-22-4-2-3-20(12-22)27(40)37-9-7-36(8-10-37)24-6-5-19(13-32)14-33-24/h2-6,12,14,18,21,23,25,34H,7-11,15-17H2,1H3,(H,35,39)/t18-,21+,23?,25?/m1/s1
InChIKeyUXQBAUKWWKSCIQ-PSUVRGLDSA-N
XLogP2.19
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
CID 91668779
US10343992, Example 41
CID 122590880
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 29
CID 154825697
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 33
CID 154825702
US10550105, Example 34
CID 154825703
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 39
CID 154825709

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(2S,4R)-4-methyl-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-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825751) is 6-[4-[3-[[(2S,4R)-4-methyl-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-[3-[[(2S,4R)-4-methyl-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-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H]1C[C@@H](COc2cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c2)N(C2CNNC(=O)C2C(F)(F)F)C1.
What is the InChIKey of 6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UXQBAUKWWKSCIQ-PSUVRGLDSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-18-11-21(38(16-18)23-15-34-35-26(39)25(23)28(29,30)31)17-41-22-4-2-3-20(12-22)27(40)37-9-7-36(8-10-37)24-6-5-19(13-32)14-33-24/h2-6,12,14,18,21,23,25,34H,7-11,15-17H2,1H3,(H,35,39)/t18-,21+,23?,25?/m1/s1.
What are the key properties of 6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 571.60 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[[(2S,4R)-4-methyl-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).