3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol

C26H29F3N6O — CID 71004890

IUPAC3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
SMILESCC(C)(CCO)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C26H29F3N6O/c1-25(2,11-13-36)19-5-3-4-16-6-8-20(31-22(16)19)24-33-32-21-9-7-17(14-35(21)24)23(26(27,28)29)34-12-10-18(30)15-34/h3-9,14,18,23,36H,10-13,15,30H2,1-2H3/t18-,23+/m0/s1
InChIKeyVINQPVQYOHSCIY-FDDCHVKYSA-N
MW498.55 g/mol
LogP4.24
Rot. Bonds6

About 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol

3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol (PubChem CID 71004890) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
PubChem CID71004890
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
SMILESCC(C)(CCO)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C26H29F3N6O/c1-25(2,11-13-36)19-5-3-4-16-6-8-20(31-22(16)19)24-33-32-21-9-7-17(14-35(21)24)23(26(27,28)29)34-12-10-18(30)15-34/h3-9,14,18,23,36H,10-13,15,30H2,1-2H3/t18-,23+/m0/s1
InChIKeyVINQPVQYOHSCIY-FDDCHVKYSA-N
XLogP4.24
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol?
The IUPAC name of 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol (CID 71004890) is 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol?
The canonical SMILES for 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol is CC(C)(CCO)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol?
The InChIKey is VINQPVQYOHSCIY-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-25(2,11-13-36)19-5-3-4-16-6-8-20(31-22(16)19)24-33-32-21-9-7-17(14-35(21)24)23(26(27,28)29)34-12-10-18(30)15-34/h3-9,14,18,23,36H,10-13,15,30H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol?
3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol has a molecular weight of 498.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 71004890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).