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

C22H17F6N5O7 — CID 118746086

IUPAC5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O3.2C2HF3O2/c24-16(21-8-12-3-6-19-7-4-12)17-22-14-10-23(11-15(14)26-17)18(25)13-2-1-5-20-9-13;2*3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,21,24);2*(H,6,7)
InChIKeyNQLUUZMRWIFJRC-UHFFFAOYSA-N
MW577.39 g/mol
LogP2.82
Rot. Bonds4

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

5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746086) has the molecular formula C22H17F6N5O7 and a molecular weight of 577.39 g/mol. Its IUPAC name is 5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746086
Molecular FormulaC22H17F6N5O7
Molecular Weight577.39 g/mol
Exact Mass577.10
IUPAC Name5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O3.2C2HF3O2/c24-16(21-8-12-3-6-19-7-4-12)17-22-14-10-23(11-15(14)26-17)18(25)13-2-1-5-20-9-13;2*3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,21,24);2*(H,6,7)
InChIKeyNQLUUZMRWIFJRC-UHFFFAOYSA-N
XLogP2.82
TPSA175.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-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

1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide
CID 56884395
(3-Fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone
CID 97406077
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
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-[(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
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744914

Frequently Asked Questions

What is the IUPAC name of 5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746086) is 5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccncc1)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-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NQLUUZMRWIFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3.2C2HF3O2/c24-16(21-8-12-3-6-19-7-4-12)17-22-14-10-23(11-15(14)26-17)18(25)13-2-1-5-20-9-13;2*3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,21,24);2*(H,6,7).
What are the key properties of 5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.39 g/mol, XLogP of 2.82, 4 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-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).