2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C26H24F3N7O — CID 59924940

IUPAC2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESC[C@H](Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N7O/c1-16(17-4-2-5-18(12-17)26(27,28)29)32-24-30-10-9-23(33-24)36-15-31-21-13-19(7-8-22(21)36)35-14-20-6-3-11-34(20)25(35)37/h2,4-5,7-10,12-13,15-16,20H,3,6,11,14H2,1H3,(H,30,32,33)/t16-,20?/m0/s1
InChIKeyRURFMLICNOZIRU-DJZRFWRSSA-N
MW507.52 g/mol
LogP5.41
Rot. Bonds5

About 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 59924940) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID59924940
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESC[C@H](Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N7O/c1-16(17-4-2-5-18(12-17)26(27,28)29)32-24-30-10-9-23(33-24)36-15-31-21-13-19(7-8-22(21)36)35-14-20-6-3-11-34(20)25(35)37/h2,4-5,7-10,12-13,15-16,20H,3,6,11,14H2,1H3,(H,30,32,33)/t16-,20?/m0/s1
InChIKeyRURFMLICNOZIRU-DJZRFWRSSA-N
XLogP5.41
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Related Compounds

N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
CID 20712014
1-methyl-3-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]imidazolidin-2-one
CID 18342785
1-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]imidazolidin-2-one
CID 18342791
3-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285907
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375983
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine
CID 18375679
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
CID 59924739

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 59924940) is 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is C[C@H](Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is RURFMLICNOZIRU-DJZRFWRSSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-16(17-4-2-5-18(12-17)26(27,28)29)32-24-30-10-9-23(33-24)36-15-31-21-13-19(7-8-22(21)36)35-14-20-6-3-11-34(20)25(35)37/h2,4-5,7-10,12-13,15-16,20H,3,6,11,14H2,1H3,(H,30,32,33)/t16-,20?/m0/s1.
What are the key properties of 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 507.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 59924940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).