[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

C38H43F2N7O4 — CID 86653356

IUPAC[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CC[C@@H]4[C@H](c5nccn5COC(=O)C(C)(C)C)Nc5ccccc5[C@@H]43)cc2)n1
InChIInChI=1S/C38H43F2N7O4/c1-23-14-19-47(44-23)25-11-9-24(10-12-25)34(48)43-30-13-16-38(39,40)21-28(30)35(49)46-18-15-27-31(42-29-8-6-5-7-26(29)32(27)46)33-41-17-20-45(33)22-51-36(50)37(2,3)4/h5-12,14,17,19-20,27-28,30-32,42H,13,15-16,18,21-22H2,1-4H3,(H,43,48)/t27-,28+,30-,31-,32+/m1/s1
InChIKeyNZZQQHKXBFSRAA-IQPXNCNFSA-N
MW699.80 g/mol
LogP6.21
Rot. Bonds7

About [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 86653356) has the molecular formula C38H43F2N7O4 and a molecular weight of 699.80 g/mol. Its IUPAC name is [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID86653356
Molecular FormulaC38H43F2N7O4
Molecular Weight699.80 g/mol
Exact Mass699.33
IUPAC Name[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CC[C@@H]4[C@H](c5nccn5COC(=O)C(C)(C)C)Nc5ccccc5[C@@H]43)cc2)n1
InChIInChI=1S/C38H43F2N7O4/c1-23-14-19-47(44-23)25-11-9-24(10-12-25)34(48)43-30-13-16-38(39,40)21-28(30)35(49)46-18-15-27-31(42-29-8-6-5-7-26(29)32(27)46)33-41-17-20-45(33)22-51-36(50)37(2,3)4/h5-12,14,17,19-20,27-28,30-32,42H,13,15-16,18,21-22H2,1-4H3,(H,43,48)/t27-,28+,30-,31-,32+/m1/s1
InChIKeyNZZQQHKXBFSRAA-IQPXNCNFSA-N
XLogP6.21
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 86653356) is [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is Cc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CC[C@@H]4[C@H](c5nccn5COC(=O)C(C)(C)C)Nc5ccccc5[C@@H]43)cc2)n1.
What is the InChIKey of [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NZZQQHKXBFSRAA-IQPXNCNFSA-N. The full InChI is InChI=1S/C38H43F2N7O4/c1-23-14-19-47(44-23)25-11-9-24(10-12-25)34(48)43-30-13-16-38(39,40)21-28(30)35(49)46-18-15-27-31(42-29-8-6-5-7-26(29)32(27)46)33-41-17-20-45(33)22-51-36(50)37(2,3)4/h5-12,14,17,19-20,27-28,30-32,42H,13,15-16,18,21-22H2,1-4H3,(H,43,48)/t27-,28+,30-,31-,32+/m1/s1.
What are the key properties of [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 699.80 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 86653356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).