N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide

C28H37F2N7O — CID 143994623

IUPACN'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide
SMILESC=C(/N=C\N=C1\CCC(=O)N1)N1CCC(c2nc(-c3ccc(F)c(C(C)(C)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C28H37F2N7O/c1-19(31-18-32-25-8-9-26(38)34-25)36-12-10-20(11-13-36)27-33-24(17-37(27)15-14-35(4)5)21-6-7-23(29)22(16-21)28(2,3)30/h6-7,16-18,20H,1,8-15H2,2-5H3,(H,31,32,34,38)
InChIKeyNTNCSCZABLMYOG-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.44
Rot. Bonds9

About N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide

N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide (PubChem CID 143994623) has the molecular formula C28H37F2N7O and a molecular weight of 525.65 g/mol. Its IUPAC name is N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide.

Molecular Properties

Compound NameN'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide
PubChem CID143994623
Molecular FormulaC28H37F2N7O
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC NameN'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide
SMILESC=C(/N=C\N=C1\CCC(=O)N1)N1CCC(c2nc(-c3ccc(F)c(C(C)(C)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C28H37F2N7O/c1-19(31-18-32-25-8-9-26(38)34-25)36-12-10-20(11-13-36)27-33-24(17-37(27)15-14-35(4)5)21-6-7-23(29)22(16-21)28(2,3)30/h6-7,16-18,20H,1,8-15H2,2-5H3,(H,31,32,34,38)
InChIKeyNTNCSCZABLMYOG-UHFFFAOYSA-N
XLogP4.44
TPSA78.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide?
The IUPAC name of N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide (CID 143994623) is N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide.
What is the SMILES notation for N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide?
The canonical SMILES for N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide is C=C(/N=C\N=C1\CCC(=O)N1)N1CCC(c2nc(-c3ccc(F)c(C(C)(C)F)c3)cn2CCN(C)C)CC1.
What is the InChIKey of N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide?
The InChIKey is NTNCSCZABLMYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O/c1-19(31-18-32-25-8-9-26(38)34-25)36-12-10-20(11-13-36)27-33-24(17-37(27)15-14-35(4)5)21-6-7-23(29)22(16-21)28(2,3)30/h6-7,16-18,20H,1,8-15H2,2-5H3,(H,31,32,34,38).
What are the key properties of N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide?
N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide has a molecular weight of 525.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]imidazol-2-yl]piperidin-1-yl]ethenyl]-N-(5-oxopyrrolidin-2-ylidene)methanimidamide is sourced from PubChem (CID 143994623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).