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

C23H19F6N5O7 — CID 155837590

IUPAC5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCc1cccnc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O3.2C2HF3O2/c25-17(22-8-5-13-3-1-6-20-9-13)18-23-15-11-24(12-16(15)27-18)19(26)14-4-2-7-21-10-14;2*3-2(4,5)1(6)7/h1-4,6-7,9-10H,5,8,11-12H2,(H,22,25);2*(H,6,7)
InChIKeySFGVHHSANQUHBX-UHFFFAOYSA-N
MW591.42 g/mol
LogP2.86
Rot. Bonds5

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

5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837590) has the molecular formula C23H19F6N5O7 and a molecular weight of 591.42 g/mol. Its IUPAC name is 5-(pyridine-3-carbonyl)-N-(2-pyridin-3-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-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837590
Molecular FormulaC23H19F6N5O7
Molecular Weight591.42 g/mol
Exact Mass591.12
IUPAC Name5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCc1cccnc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O3.2C2HF3O2/c25-17(22-8-5-13-3-1-6-20-9-13)18-23-15-11-24(12-16(15)27-18)19(26)14-4-2-7-21-10-14;2*3-2(4,5)1(6)7/h1-4,6-7,9-10H,5,8,11-12H2,(H,22,25);2*(H,6,7)
InChIKeySFGVHHSANQUHBX-UHFFFAOYSA-N
XLogP2.86
TPSA175.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridine-3-carbonyl)-N-(2-pyridin-3-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-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155837590) is 5-(pyridine-3-carbonyl)-N-(2-pyridin-3-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-pyridin-3-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-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCc1cccnc1)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-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SFGVHHSANQUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3.2C2HF3O2/c25-17(22-8-5-13-3-1-6-20-9-13)18-23-15-11-24(12-16(15)27-18)19(26)14-4-2-7-21-10-14;2*3-2(4,5)1(6)7/h1-4,6-7,9-10H,5,8,11-12H2,(H,22,25);2*(H,6,7).
What are the key properties of 5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.42 g/mol, XLogP of 2.86, 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-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).