(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide

C33H30F3N5O3 — CID 59727249

IUPAC(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C33H30F3N5O3/c34-33(35,36)22-7-3-19(4-8-22)17-38-30-16-25(32(42)41-13-1-2-27(41)31(37)39-23-9-10-23)24-14-20(5-11-26(24)40-30)21-6-12-28-29(15-21)44-18-43-28/h3-8,11-12,14-16,23,27H,1-2,9-10,13,17-18H2,(H2,37,39)(H,38,40)/t27-/m0/s1
InChIKeySEWNYLFYRMNWJM-MHZLTWQESA-N
MW601.63 g/mol
LogP6.39
Rot. Bonds7

About (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide

(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide (PubChem CID 59727249) has the molecular formula C33H30F3N5O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide
PubChem CID59727249
Molecular FormulaC33H30F3N5O3
Molecular Weight601.63 g/mol
Exact Mass601.23
IUPAC Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C33H30F3N5O3/c34-33(35,36)22-7-3-19(4-8-22)17-38-30-16-25(32(42)41-13-1-2-27(41)31(37)39-23-9-10-23)24-14-20(5-11-26(24)40-30)21-6-12-28-29(15-21)44-18-43-28/h3-8,11-12,14-16,23,27H,1-2,9-10,13,17-18H2,(H2,37,39)(H,38,40)/t27-/m0/s1
InChIKeySEWNYLFYRMNWJM-MHZLTWQESA-N
XLogP6.39
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide (CID 59727249) is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide is N/C(=N/C1CC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide?
The InChIKey is SEWNYLFYRMNWJM-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30F3N5O3/c34-33(35,36)22-7-3-19(4-8-22)17-38-30-16-25(32(42)41-13-1-2-27(41)31(37)39-23-9-10-23)24-14-20(5-11-26(24)40-30)21-6-12-28-29(15-21)44-18-43-28/h3-8,11-12,14-16,23,27H,1-2,9-10,13,17-18H2,(H2,37,39)(H,38,40)/t27-/m0/s1.
What are the key properties of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide?
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide has a molecular weight of 601.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclopropylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 59727249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).