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

C22H17F3N6 — CID 156557109

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1
InChIInChI=1S/C22H17F3N6/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(19)31-13-27-29-21(31)28-20/h2-4,6,10-11,13,18H,8-9,12H2,1H3
InChIKeyBYTFYMQSBKNVEN-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.37
Rot. Bonds4

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

N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557109) has the molecular formula C22H17F3N6 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557109
Molecular FormulaC22H17F3N6
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1
InChIInChI=1S/C22H17F3N6/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(19)31-13-27-29-21(31)28-20/h2-4,6,10-11,13,18H,8-9,12H2,1H3
InChIKeyBYTFYMQSBKNVEN-UHFFFAOYSA-N
XLogP4.37
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557109) is N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)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-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BYTFYMQSBKNVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(19)31-13-27-29-21(31)28-20/h2-4,6,10-11,13,18H,8-9,12H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 422.41 g/mol, XLogP of 4.37, 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-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).