(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol

C16H16FN5O — CID 129482606

IUPAC(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCc1cc(N2CC[C@@](O)(c3cn[nH]n3)C2)c2cccc(F)c2n1
InChIInChI=1S/C16H16FN5O/c1-10-7-13(11-3-2-4-12(17)15(11)19-10)22-6-5-16(23,9-22)14-8-18-21-20-14/h2-4,7-8,23H,5-6,9H2,1H3,(H,18,20,21)/t16-/m0/s1
InChIKeyKDJIDPXMZANNNM-INIZCTEOSA-N
MW313.34 g/mol
LogP1.90
Rot. Bonds2

About (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol

(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol (PubChem CID 129482606) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol
PubChem CID129482606
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCc1cc(N2CC[C@@](O)(c3cn[nH]n3)C2)c2cccc(F)c2n1
InChIInChI=1S/C16H16FN5O/c1-10-7-13(11-3-2-4-12(17)15(11)19-10)22-6-5-16(23,9-22)14-8-18-21-20-14/h2-4,7-8,23H,5-6,9H2,1H3,(H,18,20,21)/t16-/m0/s1
InChIKeyKDJIDPXMZANNNM-INIZCTEOSA-N
XLogP1.90
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol (CID 129482606) is (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol is Cc1cc(N2CC[C@@](O)(c3cn[nH]n3)C2)c2cccc(F)c2n1.
What is the InChIKey of (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The InChIKey is KDJIDPXMZANNNM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-10-7-13(11-3-2-4-12(17)15(11)19-10)22-6-5-16(23,9-22)14-8-18-21-20-14/h2-4,7-8,23H,5-6,9H2,1H3,(H,18,20,21)/t16-/m0/s1.
What are the key properties of (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
(3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol has a molecular weight of 313.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(8-fluoro-2-methylquinolin-4-yl)-3-(2H-triazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129482606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).