N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine

C21H22F3N3O — CID 11574624

IUPACN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C(F)(F)F)cn3)ccc2o1
InChIInChI=1S/C21H22F3N3O/c1-14-3-2-9-27(14)10-8-18-12-15-11-17(5-6-19(15)28-18)26-20-7-4-16(13-25-20)21(22,23)24/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeySLJHHQVTTPPFTA-CQSZACIVSA-N
MW389.42 g/mol
LogP5.62
Rot. Bonds5

About N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 11574624) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID11574624
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C(F)(F)F)cn3)ccc2o1
InChIInChI=1S/C21H22F3N3O/c1-14-3-2-9-27(14)10-8-18-12-15-11-17(5-6-19(15)28-18)26-20-7-4-16(13-25-20)21(22,23)24/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeySLJHHQVTTPPFTA-CQSZACIVSA-N
XLogP5.62
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 11574624) is N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C(F)(F)F)cn3)ccc2o1.
What is the InChIKey of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SLJHHQVTTPPFTA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14-3-2-9-27(14)10-8-18-12-15-11-17(5-6-19(15)28-18)26-20-7-4-16(13-25-20)21(22,23)24/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine?
N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 389.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 11574624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).