(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid

C21H22FN3O3 — CID 155972381

IUPAC(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid
SMILESCc1cc(N2C[C@@H](Cc3ccncc3)[C@H](O)C2)nc2cc(F)ccc12.O=CO
InChIInChI=1S/C20H20FN3O.CH2O2/c1-13-8-20(23-18-10-16(21)2-3-17(13)18)24-11-15(19(25)12-24)9-14-4-6-22-7-5-14;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyTZSYBPARECQWDF-AEFICSSHSA-N
MW383.42 g/mol
LogP2.82
Rot. Bonds3

About (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid

(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid (PubChem CID 155972381) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid.

Molecular Properties

Compound Name(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid
PubChem CID155972381
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid
SMILESCc1cc(N2C[C@@H](Cc3ccncc3)[C@H](O)C2)nc2cc(F)ccc12.O=CO
InChIInChI=1S/C20H20FN3O.CH2O2/c1-13-8-20(23-18-10-16(21)2-3-17(13)18)24-11-15(19(25)12-24)9-14-4-6-22-7-5-14;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyTZSYBPARECQWDF-AEFICSSHSA-N
XLogP2.82
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-(6-chloro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155502098
(7-fluoro-2-methylquinolin-4-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155498674
(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135099500
(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134696317
formic acid;4-methyl-2-(3-pyridin-4-ylazetidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinoline
CID 154918425
4-(7-fluoro-4-methylquinolin-2-yl)thiomorpholine
CID 31196475
(3aR,5R,6R,7aS)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345
(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135116195
(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135110326
2-(5-fluoro-2-methylphenyl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134707664
1-[(3R,4S)-1-(4,6-dimethylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705951
(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155909727

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid?
The IUPAC name of (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid (CID 155972381) is (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid.
What is the SMILES notation for (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid?
The canonical SMILES for (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid is Cc1cc(N2C[C@@H](Cc3ccncc3)[C@H](O)C2)nc2cc(F)ccc12.O=CO.
What is the InChIKey of (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid?
The InChIKey is TZSYBPARECQWDF-AEFICSSHSA-N. The full InChI is InChI=1S/C20H20FN3O.CH2O2/c1-13-8-20(23-18-10-16(21)2-3-17(13)18)24-11-15(19(25)12-24)9-14-4-6-22-7-5-14;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19-;/m1./s1.
What are the key properties of (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid?
(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid has a molecular weight of 383.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid is sourced from PubChem (CID 155972381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).