2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile

C22H18F3N7 — CID 71004784

IUPAC2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C22H18F3N7/c23-22(24,25)20(31-8-7-16(27)12-31)15-4-6-19-29-30-21(32(19)11-15)17-5-3-14-2-1-13(10-26)9-18(14)28-17/h1-6,9,11,16,20H,7-8,12,27H2/t16-,20+/m0/s1
InChIKeyGXPYQXDAMJDPDT-OXJNMPFZSA-N
MW437.43 g/mol
LogP3.45
Rot. Bonds3

About 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile

2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile (PubChem CID 71004784) has the molecular formula C22H18F3N7 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile.

Molecular Properties

Compound Name2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile
PubChem CID71004784
Molecular FormulaC22H18F3N7
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C22H18F3N7/c23-22(24,25)20(31-8-7-16(27)12-31)15-4-6-19-29-30-21(32(19)11-15)17-5-3-14-2-1-13(10-26)9-18(14)28-17/h1-6,9,11,16,20H,7-8,12,27H2/t16-,20+/m0/s1
InChIKeyGXPYQXDAMJDPDT-OXJNMPFZSA-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-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile?
The IUPAC name of 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile (CID 71004784) is 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile.
What is the SMILES notation for 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile?
The canonical SMILES for 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile is N#Cc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc2c1.
What is the InChIKey of 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile?
The InChIKey is GXPYQXDAMJDPDT-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H18F3N7/c23-22(24,25)20(31-8-7-16(27)12-31)15-4-6-19-29-30-21(32(19)11-15)17-5-3-14-2-1-13(10-26)9-18(14)28-17/h1-6,9,11,16,20H,7-8,12,27H2/t16-,20+/m0/s1.
What are the key properties of 2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile?
2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-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-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carbonitrile is sourced from PubChem (CID 71004784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).