(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H27F3N6O2 — CID 70984768

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCOCCOc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1C
InChIInChI=1S/C25H27F3N6O2/c1-15-20(36-12-11-35-2)7-4-16-3-6-19(30-22(15)16)24-32-31-21-8-5-17(13-34(21)24)23(25(26,27)28)33-10-9-18(29)14-33/h3-8,13,18,23H,9-12,14,29H2,1-2H3/t18-,23+/m0/s1
InChIKeyVPLCGRMLXHJFBJ-FDDCHVKYSA-N
MW500.53 g/mol
LogP3.91
Rot. Bonds7

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 70984768) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID70984768
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCOCCOc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1C
InChIInChI=1S/C25H27F3N6O2/c1-15-20(36-12-11-35-2)7-4-16-3-6-19(30-22(15)16)24-32-31-21-8-5-17(13-34(21)24)23(25(26,27)28)33-10-9-18(29)14-33/h3-8,13,18,23H,9-12,14,29H2,1-2H3/t18-,23+/m0/s1
InChIKeyVPLCGRMLXHJFBJ-FDDCHVKYSA-N
XLogP3.91
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine with MolForge

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Related Compounds

CID 24864821
CID 24864821
CID 24824705
CID 24824705
CID 24864822
CID 24864822
CID 24864823
CID 24864823
CID 24864824
CID 24864824
CID 24864825
CID 24864825
CID 24864993
CID 24864993
CID 10208705
CID 10208705
CID 25064510
CID 25064510
CID 25065131
CID 25065131
CID 53317314
CID 53317314
CID 54767086
CID 54767086

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 70984768) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is COCCOc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1C.
What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is VPLCGRMLXHJFBJ-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15-20(36-12-11-35-2)7-4-16-3-6-19(30-22(15)16)24-32-31-21-8-5-17(13-34(21)24)23(25(26,27)28)33-10-9-18(29)14-33/h3-8,13,18,23H,9-12,14,29H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 500.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 70984768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).