N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine

C29H21ClF4N4O — CID 59134620

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc4c(cc3[nH]2)CCO4)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF4N4O/c30-21-6-7-26(35-16-21)28(15-17-4-2-1-3-5-17,19-11-20(29(32,33)34)13-22(31)12-19)38-27-36-23-10-18-8-9-39-25(18)14-24(23)37-27/h1-7,10-14,16H,8-9,15H2,(H2,36,37,38)/t28-/m1/s1
InChIKeyCBIPVOHSGHYURZ-MUUNZHRXSA-N
MW552.96 g/mol
LogP7.30
Rot. Bonds6

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine (PubChem CID 59134620) has the molecular formula C29H21ClF4N4O and a molecular weight of 552.96 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine
PubChem CID59134620
Molecular FormulaC29H21ClF4N4O
Molecular Weight552.96 g/mol
Exact Mass552.13
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc4c(cc3[nH]2)CCO4)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF4N4O/c30-21-6-7-26(35-16-21)28(15-17-4-2-1-3-5-17,19-11-20(29(32,33)34)13-22(31)12-19)38-27-36-23-10-18-8-9-39-25(18)14-24(23)37-27/h1-7,10-14,16H,8-9,15H2,(H2,36,37,38)/t28-/m1/s1
InChIKeyCBIPVOHSGHYURZ-MUUNZHRXSA-N
XLogP7.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine (CID 59134620) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc4c(cc3[nH]2)CCO4)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine?
The InChIKey is CBIPVOHSGHYURZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H21ClF4N4O/c30-21-6-7-26(35-16-21)28(15-17-4-2-1-3-5-17,19-11-20(29(32,33)34)13-22(31)12-19)38-27-36-23-10-18-8-9-39-25(18)14-24(23)37-27/h1-7,10-14,16H,8-9,15H2,(H2,36,37,38)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine has a molecular weight of 552.96 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6,7-dihydro-1H-furo[2,3-f]benzimidazol-2-amine is sourced from PubChem (CID 59134620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).