2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol

C21H21FN6O — CID 137012624

IUPAC2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol
SMILESC[C@@H](c1ccc2nnc(-c3ccc4cc(F)c(O)cc4n3)n2c1)N1CC[C@H](N)C1
InChIInChI=1S/C21H21FN6O/c1-12(27-7-6-15(23)11-27)14-3-5-20-25-26-21(28(20)10-14)17-4-2-13-8-16(22)19(29)9-18(13)24-17/h2-5,8-10,12,15,29H,6-7,11,23H2,1H3/t12-,15-/m0/s1
InChIKeyZKNVIOWENOTTRS-WFASDCNBSA-N
MW392.44 g/mol
LogP2.88
Rot. Bonds3

About 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol

2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol (PubChem CID 137012624) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol.

Molecular Properties

Compound Name2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol
PubChem CID137012624
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol
SMILESC[C@@H](c1ccc2nnc(-c3ccc4cc(F)c(O)cc4n3)n2c1)N1CC[C@H](N)C1
InChIInChI=1S/C21H21FN6O/c1-12(27-7-6-15(23)11-27)14-3-5-20-25-26-21(28(20)10-14)17-4-2-13-8-16(22)19(29)9-18(13)24-17/h2-5,8-10,12,15,29H,6-7,11,23H2,1H3/t12-,15-/m0/s1
InChIKeyZKNVIOWENOTTRS-WFASDCNBSA-N
XLogP2.88
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol with MolForge

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Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
6-((8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinolin-3-ol
CID 44181147
US11312719, Example 236
CID 146650494
US11312719, Example 109
CID 146650716
US11312719, Example 135
CID 146650720
US11312719, Example 126
CID 146651014
US11312719, Example 66
CID 146651163
US11312719, Example 208
CID 146651172
US11312719, Example 48
CID 153600760
US11312719, Example 12
CID 156246780
US11312719, Example 49
CID 164607488
US11312719, Example 98
CID 164607501

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol?
The IUPAC name of 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol (CID 137012624) is 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol.
What is the SMILES notation for 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol?
The canonical SMILES for 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol is C[C@@H](c1ccc2nnc(-c3ccc4cc(F)c(O)cc4n3)n2c1)N1CC[C@H](N)C1.
What is the InChIKey of 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol?
The InChIKey is ZKNVIOWENOTTRS-WFASDCNBSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-12(27-7-6-15(23)11-27)14-3-5-20-25-26-21(28(20)10-14)17-4-2-13-8-16(22)19(29)9-18(13)24-17/h2-5,8-10,12,15,29H,6-7,11,23H2,1H3/t12-,15-/m0/s1.
What are the key properties of 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol?
2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol has a molecular weight of 392.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-7-ol is sourced from PubChem (CID 137012624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).