5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C30H29F3N6O2S — CID 24812745

IUPAC5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S/c1-18(21-6-4-5-7-22(21)30(31,32)33)41-25-16-27(42-28(25)29(34)40)39-17-37-23-14-19(8-9-24(23)39)20-10-11-35-26(15-20)36-12-13-38(2)3/h4-11,14-18H,12-13H2,1-3H3,(H2,34,40)(H,35,36)/t18-/m1/s1
InChIKeyRTYHQIZCRYJKBV-GOSISDBHSA-N
MW594.66 g/mol
LogP6.38
Rot. Bonds10

About 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 24812745) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
PubChem CID24812745
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC Name5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S/c1-18(21-6-4-5-7-22(21)30(31,32)33)41-25-16-27(42-28(25)29(34)40)39-17-37-23-14-19(8-9-24(23)39)20-10-11-35-26(15-20)36-12-13-38(2)3/h4-11,14-18H,12-13H2,1-3H3,(H2,34,40)(H,35,36)/t18-/m1/s1
InChIKeyRTYHQIZCRYJKBV-GOSISDBHSA-N
XLogP6.38
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 24812745) is 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is RTYHQIZCRYJKBV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-18(21-6-4-5-7-22(21)30(31,32)33)41-25-16-27(42-28(25)29(34)40)39-17-37-23-14-19(8-9-24(23)39)20-10-11-35-26(15-20)36-12-13-38(2)3/h4-11,14-18H,12-13H2,1-3H3,(H2,34,40)(H,35,36)/t18-/m1/s1.
What are the key properties of 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 24812745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).