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

C18H17F3N4O5 — CID 155850634

IUPACN-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O3.C2HF3O2/c21-14(18-6-10-3-4-10)15-19-12-8-20(9-13(12)23-15)16(22)11-2-1-5-17-7-11;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4,6,8-9H2,(H,18,21);(H,6,7)
InChIKeyIYZBAAMNDFMDBZ-UHFFFAOYSA-N
MW426.35 g/mol
LogP2.00
Rot. Bonds4

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

N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850634) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850634
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC NameN-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O3.C2HF3O2/c21-14(18-6-10-3-4-10)15-19-12-8-20(9-13(12)23-15)16(22)11-2-1-5-17-7-11;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4,6,8-9H2,(H,18,21);(H,6,7)
InChIKeyIYZBAAMNDFMDBZ-UHFFFAOYSA-N
XLogP2.00
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850634) is N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IYZBAAMNDFMDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3.C2HF3O2/c21-14(18-6-10-3-4-10)15-19-12-8-20(9-13(12)23-15)16(22)11-2-1-5-17-7-11;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4,6,8-9H2,(H,18,21);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).