(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)

C24H32F6N4O6 — CID 127023368

IUPAC(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)
SMILESCC(C)CC(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)Nc2cccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.2C2HF3O2/c1-15(2)13-18(25)24-10-6-17-20(8-12-24,7-11-23(17)3)19(26)22-16-5-4-9-21-14-16;2*3-2(4,5)1(6)7/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,22,26);2*(H,6,7)/t17-,20-;;/m1../s1
InChIKeyQGSPZAYVYABBBY-FDCKWBIYSA-N
MW586.53 g/mol
LogP3.65
Rot. Bonds4

About (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)

(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) (PubChem CID 127023368) has the molecular formula C24H32F6N4O6 and a molecular weight of 586.53 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127023368
Molecular FormulaC24H32F6N4O6
Molecular Weight586.53 g/mol
Exact Mass586.22
IUPAC Name(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)
SMILESCC(C)CC(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)Nc2cccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.2C2HF3O2/c1-15(2)13-18(25)24-10-6-17-20(8-12-24,7-11-23(17)3)19(26)22-16-5-4-9-21-14-16;2*3-2(4,5)1(6)7/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,22,26);2*(H,6,7)/t17-,20-;;/m1../s1
InChIKeyQGSPZAYVYABBBY-FDCKWBIYSA-N
XLogP3.65
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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) with MolForge

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Related Compounds

(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
(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
(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
1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171705435
N-[1-(3-methylbutanoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47797205
3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 155861249
1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231367
N-methyl-1-(3-methylbutanoyl)-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083907
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
4-(cyclopropylmethyl)-1-methyl-N-pyridin-3-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853691
2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155838857

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is CC(C)CC(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)Nc2cccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is QGSPZAYVYABBBY-FDCKWBIYSA-N. The full InChI is InChI=1S/C20H30N4O2.2C2HF3O2/c1-15(2)13-18(25)24-10-6-17-20(8-12-24,7-11-23(17)3)19(26)22-16-5-4-9-21-14-16;2*3-2(4,5)1(6)7/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,22,26);2*(H,6,7)/t17-,20-;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 586.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 127023368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).