6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

C19H15F3N4O3 — CID 175723116

IUPAC6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2ccc3oc([C@@H]4CCCN4)nc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O.C2HF3O2/c18-10-12-3-1-4-13(20-12)11-6-7-16-15(9-11)21-17(22-16)14-5-2-8-19-14;3-2(4,5)1(6)7/h1,3-4,6-7,9,14,19H,2,5,8H2;(H,6,7)/t14-;/m0./s1
InChIKeyPVQHPZDSQMRBAY-UQKRIMTDSA-N
MW404.35 g/mol
LogP3.82
Rot. Bonds2

About 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175723116) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175723116
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2ccc3oc([C@@H]4CCCN4)nc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O.C2HF3O2/c18-10-12-3-1-4-13(20-12)11-6-7-16-15(9-11)21-17(22-16)14-5-2-8-19-14;3-2(4,5)1(6)7/h1,3-4,6-7,9,14,19H,2,5,8H2;(H,6,7)/t14-;/m0./s1
InChIKeyPVQHPZDSQMRBAY-UQKRIMTDSA-N
XLogP3.82
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 175723116) is 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(-c2ccc3oc([C@@H]4CCCN4)nc3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PVQHPZDSQMRBAY-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H14N4O.C2HF3O2/c18-10-12-3-1-4-13(20-12)11-6-7-16-15(9-11)21-17(22-16)14-5-2-8-19-14;3-2(4,5)1(6)7/h1,3-4,6-7,9,14,19H,2,5,8H2;(H,6,7)/t14-;/m0./s1.
What are the key properties of 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 404.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175723116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).