(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

C27H36F3N7O3 — CID 168936256

IUPAC(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
SMILESCOc1ncc(C(F)(F)F)cc1C/N=C/C(=C\N)NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C1CC1)C1CC1
InChIInChI=1S/C27H36F3N7O3/c1-15(2)35-21(8-9-31)24(38)37-23(22(16-4-5-16)17-6-7-17)25(39)36-20(11-32)14-33-12-18-10-19(27(28,29)30)13-34-26(18)40-3/h8-11,13-17,22-23H,4-7,12,31-32H2,1-3H3,(H,36,39)(H,37,38)/b9-8-,20-11+,33-14+,35-21-
InChIKeyQOKHTUGUWMRUFY-ANPQGHSJSA-N
MW563.63 g/mol
LogP2.84
Rot. Bonds13

About (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (PubChem CID 168936256) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
PubChem CID168936256
Molecular FormulaC27H36F3N7O3
Molecular Weight563.63 g/mol
Exact Mass563.28
IUPAC Name(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
SMILESCOc1ncc(C(F)(F)F)cc1C/N=C/C(=C\N)NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C1CC1)C1CC1
InChIInChI=1S/C27H36F3N7O3/c1-15(2)35-21(8-9-31)24(38)37-23(22(16-4-5-16)17-6-7-17)25(39)36-20(11-32)14-33-12-18-10-19(27(28,29)30)13-34-26(18)40-3/h8-11,13-17,22-23H,4-7,12,31-32H2,1-3H3,(H,36,39)(H,37,38)/b9-8-,20-11+,33-14+,35-21-
InChIKeyQOKHTUGUWMRUFY-ANPQGHSJSA-N
XLogP2.84
TPSA157.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
CID 171649326
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate
CID 112791603
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(dicyclopropylmethyl)acetamide
CID 29465196
[2-(1-cyclopentylpropan-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 68963290
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169454116
N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
CID 155416899
N-[(E)-1-amino-3-benzyliminoprop-1-en-2-yl]-5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methoxypyridine-3-carboxamide
CID 165374253
N-(5-carbamoyl-6-methoxy-3-pyridinyl)-N'-(1-cyclopropyl-2-methoxyethyl)-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 169111344
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The IUPAC name of (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (CID 168936256) is (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.
What is the SMILES notation for (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The canonical SMILES for (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is COc1ncc(C(F)(F)F)cc1C/N=C/C(=C\N)NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C1CC1)C1CC1.
What is the InChIKey of (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The InChIKey is QOKHTUGUWMRUFY-ANPQGHSJSA-N. The full InChI is InChI=1S/C27H36F3N7O3/c1-15(2)35-21(8-9-31)24(38)37-23(22(16-4-5-16)17-6-7-17)25(39)36-20(11-32)14-33-12-18-10-19(27(28,29)30)13-34-26(18)40-3/h8-11,13-17,22-23H,4-7,12,31-32H2,1-3H3,(H,36,39)(H,37,38)/b9-8-,20-11+,33-14+,35-21-.
What are the key properties of (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
(Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 563.63 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[1-[[(E)-1-amino-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-en-2-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 168936256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).