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

C25H29F6N3O4 — CID 171697039

IUPAC(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccccn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3.2C2HF3O2/c1-15(2)23(3)21-18-10-5-4-9-17(18)19-13-24(14-20(19)21)12-16-8-6-7-11-22-16;2*3-2(4,5)1(6)7/h4-11,15,19-21H,12-14H2,1-3H3;2*(H,6,7)/t19-,20-,21-;;/m0../s1
InChIKeyYSOAGTQSAXAXPI-FWAMTLMYSA-N
MW549.51 g/mol
LogP4.96
Rot. Bonds4

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

(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171697039) has the molecular formula C25H29F6N3O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171697039
Molecular FormulaC25H29F6N3O4
Molecular Weight549.51 g/mol
Exact Mass549.21
IUPAC Name(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccccn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3.2C2HF3O2/c1-15(2)23(3)21-18-10-5-4-9-17(18)19-13-24(14-20(19)21)12-16-8-6-7-11-22-16;2*3-2(4,5)1(6)7/h4-11,15,19-21H,12-14H2,1-3H3;2*(H,6,7)/t19-,20-,21-;;/m0../s1
InChIKeyYSOAGTQSAXAXPI-FWAMTLMYSA-N
XLogP4.96
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 171697039) is (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccccn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YSOAGTQSAXAXPI-FWAMTLMYSA-N. The full InChI is InChI=1S/C21H27N3.2C2HF3O2/c1-15(2)23(3)21-18-10-5-4-9-17(18)19-13-24(14-20(19)21)12-16-8-6-7-11-22-16;2*3-2(4,5)1(6)7/h4-11,15,19-21H,12-14H2,1-3H3;2*(H,6,7)/t19-,20-,21-;;/m0../s1.
What are the key properties of (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171697039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).