3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile

C20H20F3N7 — CID 174076556

IUPAC3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile
SMILESN#CCC(/N=C/C(=CN)n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21)C1CCCC1
InChIInChI=1S/C20H20F3N7/c21-20(22,23)19-29-16-11-28-18-14(6-8-26-18)17(16)30(19)13(9-25)10-27-15(5-7-24)12-3-1-2-4-12/h6,8-12,15H,1-5,25H2,(H,26,28)/b13-9?,27-10+
InChIKeyPIKMXFXBHWLDCI-CTXIWVDFSA-N
MW415.42 g/mol
LogP4.23
Rot. Bonds5

About 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile

3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile (PubChem CID 174076556) has the molecular formula C20H20F3N7 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile.

Molecular Properties

Compound Name3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile
PubChem CID174076556
Molecular FormulaC20H20F3N7
Molecular Weight415.42 g/mol
Exact Mass415.17
IUPAC Name3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile
SMILESN#CCC(/N=C/C(=CN)n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21)C1CCCC1
InChIInChI=1S/C20H20F3N7/c21-20(22,23)19-29-16-11-28-18-14(6-8-26-18)17(16)30(19)13(9-25)10-27-15(5-7-24)12-3-1-2-4-12/h6,8-12,15H,1-5,25H2,(H,26,28)/b13-9?,27-10+
InChIKeyPIKMXFXBHWLDCI-CTXIWVDFSA-N
XLogP4.23
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile with MolForge

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Related Compounds

3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile
CID 161497136
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine
CID 162621941
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138597587
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile?
The IUPAC name of 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile (CID 174076556) is 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile.
What is the SMILES notation for 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile?
The canonical SMILES for 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile is N#CCC(/N=C/C(=CN)n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21)C1CCCC1.
What is the InChIKey of 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile?
The InChIKey is PIKMXFXBHWLDCI-CTXIWVDFSA-N. The full InChI is InChI=1S/C20H20F3N7/c21-20(22,23)19-29-16-11-28-18-14(6-8-26-18)17(16)30(19)13(9-25)10-27-15(5-7-24)12-3-1-2-4-12/h6,8-12,15H,1-5,25H2,(H,26,28)/b13-9?,27-10+.
What are the key properties of 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile?
3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile has a molecular weight of 415.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-2-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]prop-2-enylidene]amino]-3-cyclopentylpropanenitrile is sourced from PubChem (CID 174076556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).