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

C25H27F6N3O5 — CID 155866999

IUPACN-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)N1C[C@@H]2[C@H](NC(=O)c3ccncc3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.2C2HF3O2/c1-3-14(2)24-12-18-16-6-4-5-7-17(16)20(19(18)13-24)23-21(25)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h4-11,14,18-20H,3,12-13H2,1-2H3,(H,23,25);2*(H,6,7)/t14?,18-,19-,20+;;/m0../s1
InChIKeyJMEBJEJEDFTTJW-MHVFXKKFSA-N
MW563.50 g/mol
LogP4.65
Rot. Bonds4

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

N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866999) has the molecular formula C25H27F6N3O5 and a molecular weight of 563.50 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155866999
Molecular FormulaC25H27F6N3O5
Molecular Weight563.50 g/mol
Exact Mass563.19
IUPAC NameN-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)N1C[C@@H]2[C@H](NC(=O)c3ccncc3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.2C2HF3O2/c1-3-14(2)24-12-18-16-6-4-5-7-17(16)20(19(18)13-24)23-21(25)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h4-11,14,18-20H,3,12-13H2,1-2H3,(H,23,25);2*(H,6,7)/t14?,18-,19-,20+;;/m0../s1
InChIKeyJMEBJEJEDFTTJW-MHVFXKKFSA-N
XLogP4.65
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155866999) is N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(C)N1C[C@@H]2[C@H](NC(=O)c3ccncc3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JMEBJEJEDFTTJW-MHVFXKKFSA-N. The full InChI is InChI=1S/C21H25N3O.2C2HF3O2/c1-3-14(2)24-12-18-16-6-4-5-7-17(16)20(19(18)13-24)23-21(25)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h4-11,14,18-20H,3,12-13H2,1-2H3,(H,23,25);2*(H,6,7)/t14?,18-,19-,20+;;/m0../s1.
What are the key properties of N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).