[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium

C18H22F2N7O3S+ — CID 153331046

IUPAC[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
SMILESCS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc(/C=C\C(=[NH2+])C(F)F)[nH]3)ncn2)C1
InChIInChI=1S/C18H21F2N7O3S/c1-31(29,30)26-18(28)11-3-2-6-27(9-11)16-7-13(23-10-24-16)14-8-22-15(25-14)5-4-12(21)17(19)20/h4-5,7-8,10-11,17,21H,2-3,6,9H2,1H3,(H,22,25)(H,26,28)/p+1/b5-4-,21-12?
InChIKeyLYEQRSKHFPPJPT-PEVZUUOKSA-O
MW454.48 g/mol
LogP-0.36
Rot. Bonds7

About [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium

[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium (PubChem CID 153331046) has the molecular formula C18H22F2N7O3S+ and a molecular weight of 454.48 g/mol. Its IUPAC name is [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
PubChem CID153331046
Molecular FormulaC18H22F2N7O3S+
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
SMILESCS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc(/C=C\C(=[NH2+])C(F)F)[nH]3)ncn2)C1
InChIInChI=1S/C18H21F2N7O3S/c1-31(29,30)26-18(28)11-3-2-6-27(9-11)16-7-13(23-10-24-16)14-8-22-15(25-14)5-4-12(21)17(19)20/h4-5,7-8,10-11,17,21H,2-3,6,9H2,1H3,(H,22,25)(H,26,28)/p+1/b5-4-,21-12?
InChIKeyLYEQRSKHFPPJPT-PEVZUUOKSA-O
XLogP-0.36
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
CID 153331425
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139358569
(Z)-1,1-difluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153331073
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358582
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321
(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358999
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357690
4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
CID 139357422
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
CID 153331168
N-cyclopropyl-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519842

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The IUPAC name of [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium (CID 153331046) is [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium.
What is the SMILES notation for [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The canonical SMILES for [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium is CS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc(/C=C\C(=[NH2+])C(F)F)[nH]3)ncn2)C1.
What is the InChIKey of [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The InChIKey is LYEQRSKHFPPJPT-PEVZUUOKSA-O. The full InChI is InChI=1S/C18H21F2N7O3S/c1-31(29,30)26-18(28)11-3-2-6-27(9-11)16-7-13(23-10-24-16)14-8-22-15(25-14)5-4-12(21)17(19)20/h4-5,7-8,10-11,17,21H,2-3,6,9H2,1H3,(H,22,25)(H,26,28)/p+1/b5-4-,21-12?.
What are the key properties of [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium has a molecular weight of 454.48 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium is sourced from PubChem (CID 153331046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).