(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

C30H33F3N6O2 — CID 144993016

IUPAC(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=N/C(=C\c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1C)CCCCN(C)/C=C(\N=C)C(=O)NCc1ccccn1
InChIInChI=1S/C30H33F3N6O2/c1-21-23(18-27(38-21)22-10-9-13-26(17-22)41-30(31,32)33)16-24(34-2)11-6-8-15-39(4)20-28(35-3)29(40)37-19-25-12-5-7-14-36-25/h5,7,9-10,12-14,16-18,20,38H,2-3,6,8,11,15,19H2,1,4H3,(H,37,40)/b24-16-,28-20-
InChIKeyVJGLCFGYADJJQK-VYWBSKQCSA-N
MW566.63 g/mol
LogP6.29
Rot. Bonds14

About (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 144993016) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID144993016
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC Name(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=N/C(=C\c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1C)CCCCN(C)/C=C(\N=C)C(=O)NCc1ccccn1
InChIInChI=1S/C30H33F3N6O2/c1-21-23(18-27(38-21)22-10-9-13-26(17-22)41-30(31,32)33)16-24(34-2)11-6-8-15-39(4)20-28(35-3)29(40)37-19-25-12-5-7-14-36-25/h5,7,9-10,12-14,16-18,20,38H,2-3,6,8,11,15,19H2,1,4H3,(H,37,40)/b24-16-,28-20-
InChIKeyVJGLCFGYADJJQK-VYWBSKQCSA-N
XLogP6.29
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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GR 128107
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(E)-5,5-bis (3-methoxyphenyl)-N-[4-(3-pyridinyl)butyl]-2,4-pentadienamide
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5,5-Bis-(3-methoxy-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347354
(2E)-5,5-bis(3-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 14347355
(2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-[4-(3-pyridinyl)butyl]-2,4-pentadienamide
CID 14347367
(2E,4Z)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 14347368
2-(3-Methoxy-phenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 24809725
N-[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144083
(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71626223
6-but-3-enyl-4-[3-(difluoromethoxy)-5-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121342398

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 144993016) is (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is C=N/C(=C\c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1C)CCCCN(C)/C=C(\N=C)C(=O)NCc1ccccn1.
What is the InChIKey of (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is VJGLCFGYADJJQK-VYWBSKQCSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-21-23(18-27(38-21)22-10-9-13-26(17-22)41-30(31,32)33)16-24(34-2)11-6-8-15-39(4)20-28(35-3)29(40)37-19-25-12-5-7-14-36-25/h5,7,9-10,12-14,16-18,20,38H,2-3,6,8,11,15,19H2,1,4H3,(H,37,40)/b24-16-,28-20-.
What are the key properties of (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 566.63 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 144993016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).