N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide

C20H25F4N7OS — CID 139358628

IUPACN-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)C(F)(F)C(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H25F4N7OS/c1-11-9-31(12(2)13(20(11,23)24)7-29-33(3)32)18-6-15(27-10-28-18)16-8-26-17(30-16)5-4-14(25)19(21)22/h4-6,8,10-13,19,25,29H,7,9H2,1-3H3,(H,26,30)/b5-4-,25-14-
InChIKeyUSMIQENGBRUCCD-VEKRUSTDSA-N
MW487.53 g/mol
LogP3.14
Rot. Bonds8

About N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide

N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide (PubChem CID 139358628) has the molecular formula C20H25F4N7OS and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide
PubChem CID139358628
Molecular FormulaC20H25F4N7OS
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC NameN-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)C(F)(F)C(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H25F4N7OS/c1-11-9-31(12(2)13(20(11,23)24)7-29-33(3)32)18-6-15(27-10-28-18)16-8-26-17(30-16)5-4-14(25)19(21)22/h4-6,8,10-13,19,25,29H,7,9H2,1-3H3,(H,26,30)/b5-4-,25-14-
InChIKeyUSMIQENGBRUCCD-VEKRUSTDSA-N
XLogP3.14
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide (CID 139358628) is N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)C(F)(F)C(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F.
What is the InChIKey of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide?
The InChIKey is USMIQENGBRUCCD-VEKRUSTDSA-N. The full InChI is InChI=1S/C20H25F4N7OS/c1-11-9-31(12(2)13(20(11,23)24)7-29-33(3)32)18-6-15(27-10-28-18)16-8-26-17(30-16)5-4-14(25)19(21)22/h4-6,8,10-13,19,25,29H,7,9H2,1-3H3,(H,26,30)/b5-4-,25-14-.
What are the key properties of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide?
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 487.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).