(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine

C21H26F2N4S — CID 167073656

IUPAC(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
SMILESCN/C=C(F)/C(/C=C1\CSC(c2ccc(N3CCCC3)nc2F)=N1)=C/C(C)C
InChIInChI=1S/C21H26F2N4S/c1-14(2)10-15(18(22)12-24-3)11-16-13-28-21(25-16)17-6-7-19(26-20(17)23)27-8-4-5-9-27/h6-7,10-12,14,24H,4-5,8-9,13H2,1-3H3/b15-10+,16-11+,18-12-
InChIKeyVJYVDKBHYGGHEM-ZWRAGWDRSA-N
MW404.53 g/mol
LogP4.81
Rot. Bonds6

About (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine

(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine (PubChem CID 167073656) has the molecular formula C21H26F2N4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
PubChem CID167073656
Molecular FormulaC21H26F2N4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
SMILESCN/C=C(F)/C(/C=C1\CSC(c2ccc(N3CCCC3)nc2F)=N1)=C/C(C)C
InChIInChI=1S/C21H26F2N4S/c1-14(2)10-15(18(22)12-24-3)11-16-13-28-21(25-16)17-6-7-19(26-20(17)23)27-8-4-5-9-27/h6-7,10-12,14,24H,4-5,8-9,13H2,1-3H3/b15-10+,16-11+,18-12-
InChIKeyVJYVDKBHYGGHEM-ZWRAGWDRSA-N
XLogP4.81
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine with MolForge

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Related Compounds

N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiolan-3-amine
CID 75484269
8-(Trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]thiazepine
CID 21597799
N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
CID 58167728
N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
CID 76691971
3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine
CID 134187800
N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide
CID 142265957
N-[(2,6-difluorophenyl)methyl]-5-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyridin-2-amine
CID 143679046
ethane;N-methyl-3-[[(E)-4-[(E)-2-propan-2-ylsulfanylprop-1-enyl]iminobut-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
CID 144081417
(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
CID 145365386
ethane;N-methylethenamine;4-methyl-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyridine
CID 145433484
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-6-methyl-5,6-dihydro-[1,3]thiazolo[4,5-c]pyridine
CID 153372221
(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine
CID 153372234

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine (CID 167073656) is (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine is CN/C=C(F)/C(/C=C1\CSC(c2ccc(N3CCCC3)nc2F)=N1)=C/C(C)C.
What is the InChIKey of (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine?
The InChIKey is VJYVDKBHYGGHEM-ZWRAGWDRSA-N. The full InChI is InChI=1S/C21H26F2N4S/c1-14(2)10-15(18(22)12-24-3)11-16-13-28-21(25-16)17-6-7-19(26-20(17)23)27-8-4-5-9-27/h6-7,10-12,14,24H,4-5,8-9,13H2,1-3H3/b15-10+,16-11+,18-12-.
What are the key properties of (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine?
(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine has a molecular weight of 404.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine is sourced from PubChem (CID 167073656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).