7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide

C18H20F4N6O2S — CID 162576433

IUPAC7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESNNc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(O)c(C(N)=O)c(=S)n2C1CC1
InChIInChI=1S/C18H20F4N6O2S/c19-11-12(26-25)8-13(10(18(20,21)22)14(11)27-4-3-6(23)5-27)28(7-1-2-7)17(31)9(15(8)29)16(24)30/h6-7,26,29H,1-5,23,25H2,(H2,24,30)
InChIKeyMOSXNKIGMOANRF-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.49
Rot. Bonds4

About 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 162576433) has the molecular formula C18H20F4N6O2S and a molecular weight of 460.46 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID162576433
Molecular FormulaC18H20F4N6O2S
Molecular Weight460.46 g/mol
Exact Mass460.13
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESNNc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(O)c(C(N)=O)c(=S)n2C1CC1
InChIInChI=1S/C18H20F4N6O2S/c19-11-12(26-25)8-13(10(18(20,21)22)14(11)27-4-3-6(23)5-27)28(7-1-2-7)17(31)9(15(8)29)16(24)30/h6-7,26,29H,1-5,23,25H2,(H2,24,30)
InChIKeyMOSXNKIGMOANRF-UHFFFAOYSA-N
XLogP2.49
TPSA135.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 139782208
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 67717452
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
CID 55029458
(3S)-1-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 122677958
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 10506091
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide (CID 162576433) is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide is NNc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(O)c(C(N)=O)c(=S)n2C1CC1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is MOSXNKIGMOANRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N6O2S/c19-11-12(26-25)8-13(10(18(20,21)22)14(11)27-4-3-6(23)5-27)28(7-1-2-7)17(31)9(15(8)29)16(24)30/h6-7,26,29H,1-5,23,25H2,(H2,24,30).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide?
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 162576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).