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

C23H31F3N8O2 — CID 154825766

IUPAC6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CNCC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H31F3N8O2/c24-23(25,26)21-18(14-30-31-22(21)36)34-7-1-2-17(34)5-6-28-15-20(35)33-10-8-32(9-11-33)19-4-3-16(12-27)13-29-19/h3-4,13,17-18,21,28,30H,1-2,5-11,14-15H2,(H,31,36)/t17-,18?,21?/m0/s1
InChIKeyNVBHAPKYLLLTEM-XPQZIERPSA-N
MW508.55 g/mol
LogP0.23
Rot. Bonds7

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

6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825766) has the molecular formula C23H31F3N8O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825766
Molecular FormulaC23H31F3N8O2
Molecular Weight508.55 g/mol
Exact Mass508.25
IUPAC Name6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CNCC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H31F3N8O2/c24-23(25,26)21-18(14-30-31-22(21)36)34-7-1-2-17(34)5-6-28-15-20(35)33-10-8-32(9-11-33)19-4-3-16(12-27)13-29-19/h3-4,13,17-18,21,28,30H,1-2,5-11,14-15H2,(H,31,36)/t17-,18?,21?/m0/s1
InChIKeyNVBHAPKYLLLTEM-XPQZIERPSA-N
XLogP0.23
TPSA116.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10111288
6-{4-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexylamino}-nicotinonitrile
CID 10132708
1-{2-[2-(5-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11056962
6-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-nicotinonitrile
CID 11289193
1-{2-[2-(3-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11727562
6-{3-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-propylamino}-nicotinonitrile
CID 11809137
6-{2-[2-((S)-5-Cyano-pyrazolidin-1-yl)-2-oxo-ethylamino]-ethylamino}-nicotinonitrile
CID 44393931
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565871
cis-2-(4-((3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl)piperazin-1-yl)nicotinonitrile
CID 44565872
(2S,4S)-4-fluoro-1-(2-(1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567750
(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10883432
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(5-(trifluoromethyl)pyridin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567710

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825766) is 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CNCC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NVBHAPKYLLLTEM-XPQZIERPSA-N. The full InChI is InChI=1S/C23H31F3N8O2/c24-23(25,26)21-18(14-30-31-22(21)36)34-7-1-2-17(34)5-6-28-15-20(35)33-10-8-32(9-11-33)19-4-3-16(12-27)13-29-19/h3-4,13,17-18,21,28,30H,1-2,5-11,14-15H2,(H,31,36)/t17-,18?,21?/m0/s1.
What are the key properties of 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 508.55 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethylamino]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).