(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C26H28ClF6N5O6 — CID 155855300

IUPAC(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@]2(C(=O)Nc3cccnc3)CCN(C(=O)Nc3ccc(Cl)cc3)CC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O2.2C2HF3O2/c1-27-13-9-22(20(29)25-18-3-2-11-24-15-18)10-14-28(12-8-19(22)27)21(30)26-17-6-4-16(23)5-7-17;2*3-2(4,5)1(6)7/h2-7,11,15,19H,8-10,12-14H2,1H3,(H,25,29)(H,26,30);2*(H,6,7)/t19-,22-;;/m1../s1
InChIKeyHBUBLOLZKIBEDV-WYWDDXCHSA-N
MW655.98 g/mol
LogP4.96
Rot. Bonds3

About (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855300) has the molecular formula C26H28ClF6N5O6 and a molecular weight of 655.98 g/mol. Its IUPAC name is (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855300
Molecular FormulaC26H28ClF6N5O6
Molecular Weight655.98 g/mol
Exact Mass655.16
IUPAC Name(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@]2(C(=O)Nc3cccnc3)CCN(C(=O)Nc3ccc(Cl)cc3)CC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O2.2C2HF3O2/c1-27-13-9-22(20(29)25-18-3-2-11-24-15-18)10-14-28(12-8-19(22)27)21(30)26-17-6-4-16(23)5-7-17;2*3-2(4,5)1(6)7/h2-7,11,15,19H,8-10,12-14H2,1H3,(H,25,29)(H,26,30);2*(H,6,7)/t19-,22-;;/m1../s1
InChIKeyHBUBLOLZKIBEDV-WYWDDXCHSA-N
XLogP4.96
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.98
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aR,8aR)-1-methyl-6-(3-methylbutanoyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023368
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837117
(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
CID 155873475
(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide
CID 154776384
8-N-phenyl-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide
CID 131646713
8-N-(4-fluorophenyl)-6-methyl-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide
CID 134076821
(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155837751
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
8-N-(4-fluorophenyl)-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide
CID 134076517
9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155842403
2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838813
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155855300) is (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CC[C@@]2(C(=O)Nc3cccnc3)CCN(C(=O)Nc3ccc(Cl)cc3)CC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HBUBLOLZKIBEDV-WYWDDXCHSA-N. The full InChI is InChI=1S/C22H26ClN5O2.2C2HF3O2/c1-27-13-9-22(20(29)25-18-3-2-11-24-15-18)10-14-28(12-8-19(22)27)21(30)26-17-6-4-16(23)5-7-17;2*3-2(4,5)1(6)7/h2-7,11,15,19H,8-10,12-14H2,1H3,(H,25,29)(H,26,30);2*(H,6,7)/t19-,22-;;/m1../s1.
What are the key properties of (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 655.98 g/mol, XLogP of 4.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).