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

C26H29F3N8O3 — CID 154825744

IUPAC6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C26H29F3N8O3/c27-26(28,29)23-20(15-33-34-24(23)38)37-7-1-2-19(37)16-40-22-12-18(5-6-31-22)25(39)36-10-8-35(9-11-36)21-4-3-17(13-30)14-32-21/h3-6,12,14,19-20,23,33H,1-2,7-11,15-16H2,(H,34,38)/t19-,20?,23?/m0/s1
InChIKeyHGKKCXSIEFMUQM-UDTLNKQYSA-N
MW558.57 g/mol
LogP1.34
Rot. Bonds6

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

6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825744) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825744
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Name6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C26H29F3N8O3/c27-26(28,29)23-20(15-33-34-24(23)38)37-7-1-2-19(37)16-40-22-12-18(5-6-31-22)25(39)36-10-8-35(9-11-36)21-4-3-17(13-30)14-32-21/h3-6,12,14,19-20,23,33H,1-2,7-11,15-16H2,(H,34,38)/t19-,20?,23?/m0/s1
InChIKeyHGKKCXSIEFMUQM-UDTLNKQYSA-N
XLogP1.34
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417337
2-[(3aR, 7aR)-6-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417349
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 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 40
CID 154825710
US10550105, Example 41
CID 154825711
US10550105, Example 42
CID 154825712

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825744) is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HGKKCXSIEFMUQM-UDTLNKQYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c27-26(28,29)23-20(15-33-34-24(23)38)37-7-1-2-19(37)16-40-22-12-18(5-6-31-22)25(39)36-10-8-35(9-11-36)21-4-3-17(13-30)14-32-21/h3-6,12,14,19-20,23,33H,1-2,7-11,15-16H2,(H,34,38)/t19-,20?,23?/m0/s1.
What are the key properties of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 558.57 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).