5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O7 — CID 118746085

IUPAC5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCCC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O3.2C2HF3O2/c24-16(20-6-9-22-7-1-2-8-22)17-21-14-11-23(12-15(14)26-17)18(25)13-4-3-5-19-10-13;2*3-2(4,5)1(6)7/h3-5,10H,1-2,6-9,11-12H2,(H,20,24);2*(H,6,7)
InChIKeyDPADGYKARPSYQR-UHFFFAOYSA-N
MW583.44 g/mol
LogP2.32
Rot. Bonds5

About 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746085) has the molecular formula C22H23F6N5O7 and a molecular weight of 583.44 g/mol. Its IUPAC name is 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746085
Molecular FormulaC22H23F6N5O7
Molecular Weight583.44 g/mol
Exact Mass583.15
IUPAC Name5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCCC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O3.2C2HF3O2/c24-16(20-6-9-22-7-1-2-8-22)17-21-14-11-23(12-15(14)26-17)18(25)13-4-3-5-19-10-13;2*3-2(4,5)1(6)7/h3-5,10H,1-2,6-9,11-12H2,(H,20,24);2*(H,6,7)
InChIKeyDPADGYKARPSYQR-UHFFFAOYSA-N
XLogP2.32
TPSA166.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-acetyl-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442825
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442827
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442828
[2-(4-Methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442833
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442834
N-[(5-methylfuran-2-yl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442835
5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525793
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525798
N-{4-[(Dimethylamino)methyl]-1-[(pyridin-3-YL)methyl]pyrrolidin-3-YL}-4-methyl-1,3-oxazole-5-carboxamide
CID 91922903
N-[(5-methylfuran-2-yl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743450
5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743554
[2-(Cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118744721

Frequently Asked Questions

What is the IUPAC name of 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746085) is 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCCC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DPADGYKARPSYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.2C2HF3O2/c24-16(20-6-9-22-7-1-2-8-22)17-21-14-11-23(12-15(14)26-17)18(25)13-4-3-5-19-10-13;2*3-2(4,5)1(6)7/h3-5,10H,1-2,6-9,11-12H2,(H,20,24);2*(H,6,7).
What are the key properties of 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).