(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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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).