N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H24F6N4O6 — CID 155867759

IUPACN-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(Cc4cccnc4)C[C@H]23)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.2C2HF3O2/c1-14-9-20(25-28-14)22(27)24-21-17-7-3-2-6-16(17)18-12-26(13-19(18)21)11-15-5-4-8-23-10-15;2*3-2(4,5)1(6)7/h2-10,18-19,21H,11-13H2,1H3,(H,24,27);2*(H,6,7)/t18-,19-,21+;;/m0../s1
InChIKeyPKPOIPUKXGKXMP-REJIRYJKSA-N
MW602.49 g/mol
LogP4.34
Rot. Bonds4

About N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867759) has the molecular formula C26H24F6N4O6 and a molecular weight of 602.49 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155867759
Molecular FormulaC26H24F6N4O6
Molecular Weight602.49 g/mol
Exact Mass602.16
IUPAC NameN-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(Cc4cccnc4)C[C@H]23)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.2C2HF3O2/c1-14-9-20(25-28-14)22(27)24-21-17-7-3-2-6-16(17)18-12-26(13-19(18)21)11-15-5-4-8-23-10-15;2*3-2(4,5)1(6)7/h2-10,18-19,21H,11-13H2,1H3,(H,24,27);2*(H,6,7)/t18-,19-,21+;;/m0../s1
InChIKeyPKPOIPUKXGKXMP-REJIRYJKSA-N
XLogP4.34
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 155867705
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
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[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
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2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
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5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
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(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
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(3R,3aR,6aR)-3-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
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(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155867759) is N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(Cc4cccnc4)C[C@H]23)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PKPOIPUKXGKXMP-REJIRYJKSA-N. The full InChI is InChI=1S/C22H22N4O2.2C2HF3O2/c1-14-9-20(25-28-14)22(27)24-21-17-7-3-2-6-16(17)18-12-26(13-19(18)21)11-15-5-4-8-23-10-15;2*3-2(4,5)1(6)7/h2-10,18-19,21H,11-13H2,1H3,(H,24,27);2*(H,6,7)/t18-,19-,21+;;/m0../s1.
What are the key properties of N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 602.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).