N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H16F6N6 — CID 156557370

IUPACN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C(F)(F)F)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H16F6N6/c1-13-32-33-21-31-20(19-16(24)3-2-4-17(19)35(13)21)34(12-18(25)26)15-6-10-30-14(11-15)5-7-22(8-9-22)23(27,28)29/h2-4,6,10-11,18H,8-9,12H2,1H3
InChIKeyXRANABIYRRYAPV-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.22
Rot. Bonds4

About N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557370) has the molecular formula C23H16F6N6 and a molecular weight of 490.41 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557370
Molecular FormulaC23H16F6N6
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C(F)(F)F)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H16F6N6/c1-13-32-33-21-31-20(19-16(24)3-2-4-17(19)35(13)21)34(12-18(25)26)15-6-10-30-14(11-15)5-7-22(8-9-22)23(27,28)29/h2-4,6,10-11,18H,8-9,12H2,1H3
InChIKeyXRANABIYRRYAPV-UHFFFAOYSA-N
XLogP5.22
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
Decoglurant
CID 71533696
Jnj-42153605
CID 49765871
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094
2-Phenyl-5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822979
CID 10204603
CID 10204603
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
6-((8-Fluoro-6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinoline
CID 44181146
6-(Difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinoline
CID 44181460
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 57459517

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557370) is N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C(F)(F)F)CC4)c3)c3c(F)cccc3n12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XRANABIYRRYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6/c1-13-32-33-21-31-20(19-16(24)3-2-4-17(19)35(13)21)34(12-18(25)26)15-6-10-30-14(11-15)5-7-22(8-9-22)23(27,28)29/h2-4,6,10-11,18H,8-9,12H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 490.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).