2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile

C22H18F3N7 — CID 123741728

IUPAC2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile
SMILESN#Cc1cccc2ccc(-c3nnc4ccc(C(N5CCC(N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C22H18F3N7/c23-22(24,25)20(31-9-8-16(27)12-31)15-5-7-18-29-30-21(32(18)11-15)17-6-4-13-2-1-3-14(10-26)19(13)28-17/h1-7,11,16,20H,8-9,12,27H2
InChIKeyCBFYMOOUZJBLDG-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.45
Rot. Bonds3

About 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile

2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile (PubChem CID 123741728) has the molecular formula C22H18F3N7 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile
PubChem CID123741728
Molecular FormulaC22H18F3N7
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile
SMILESN#Cc1cccc2ccc(-c3nnc4ccc(C(N5CCC(N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C22H18F3N7/c23-22(24,25)20(31-9-8-16(27)12-31)15-5-7-18-29-30-21(32(18)11-15)17-6-4-13-2-1-3-14(10-26)19(13)28-17/h1-7,11,16,20H,8-9,12,27H2
InChIKeyCBFYMOOUZJBLDG-UHFFFAOYSA-N
XLogP3.45
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile (CID 123741728) is 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile is N#Cc1cccc2ccc(-c3nnc4ccc(C(N5CCC(N)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile?
The InChIKey is CBFYMOOUZJBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7/c23-22(24,25)20(31-9-8-16(27)12-31)15-5-7-18-29-30-21(32(18)11-15)17-6-4-13-2-1-3-14(10-26)19(13)28-17/h1-7,11,16,20H,8-9,12,27H2.
What are the key properties of 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile?
2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile has a molecular weight of 437.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 123741728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).