[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C21H27FN6OS — CID 134502920

IUPAC[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCN/N=C(C)\C(C)=C1/CSC(C(=O)N2CC3CN(c4cccc(F)n4)CC3C2)=C1N
InChIInChI=1S/C21H27FN6OS/c1-12(13(2)26-24-3)16-11-30-20(19(16)23)21(29)28-9-14-7-27(8-15(14)10-28)18-6-4-5-17(22)25-18/h4-6,14-15,24H,7-11,23H2,1-3H3/b16-12+,26-13-
InChIKeyMMLICBOIFSLXEU-WCPLIHRBSA-N
MW430.55 g/mol
LogP1.94
Rot. Bonds4

About [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 134502920) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID134502920
Molecular FormulaC21H27FN6OS
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCN/N=C(C)\C(C)=C1/CSC(C(=O)N2CC3CN(c4cccc(F)n4)CC3C2)=C1N
InChIInChI=1S/C21H27FN6OS/c1-12(13(2)26-24-3)16-11-30-20(19(16)23)21(29)28-9-14-7-27(8-15(14)10-28)18-6-4-5-17(22)25-18/h4-6,14-15,24H,7-11,23H2,1-3H3/b16-12+,26-13-
InChIKeyMMLICBOIFSLXEU-WCPLIHRBSA-N
XLogP1.94
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171488975
methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
CID 171488993
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489000
2-(2-Fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489023
5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one
CID 171489036
4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one
CID 171489039
2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489049
5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489083
2-[2-Fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489092
(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489010
(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane
CID 171489009

Frequently Asked Questions

What is the IUPAC name of [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 134502920) is [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is CN/N=C(C)\C(C)=C1/CSC(C(=O)N2CC3CN(c4cccc(F)n4)CC3C2)=C1N.
What is the InChIKey of [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is MMLICBOIFSLXEU-WCPLIHRBSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-12(13(2)26-24-3)16-11-30-20(19(16)23)21(29)28-9-14-7-27(8-15(14)10-28)18-6-4-5-17(22)25-18/h4-6,14-15,24H,7-11,23H2,1-3H3/b16-12+,26-13-.
What are the key properties of [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 430.55 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 134502920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).