(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol

C22H21F4N5O — CID 156557410

IUPAC(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(CC[C@@H](C)O)c3)c3c(F)cccc3n12
InChIInChI=1S/C22H21F4N5O/c1-12(32)6-7-14-8-15(23)10-16(9-14)30(11-19(25)26)21-20-17(24)4-3-5-18(20)31-13(2)28-29-22(31)27-21/h3-5,8-10,12,19,32H,6-7,11H2,1-2H3/t12-/m1/s1
InChIKeyVVXUYVMWQPACAY-GFCCVEGCSA-N
MW447.44 g/mol
LogP4.58
Rot. Bonds7

About (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol

(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol (PubChem CID 156557410) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol.

Molecular Properties

Compound Name(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol
PubChem CID156557410
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(CC[C@@H](C)O)c3)c3c(F)cccc3n12
InChIInChI=1S/C22H21F4N5O/c1-12(32)6-7-14-8-15(23)10-16(9-14)30(11-19(25)26)21-20-17(24)4-3-5-18(20)31-13(2)28-29-22(31)27-21/h3-5,8-10,12,19,32H,6-7,11H2,1-2H3/t12-/m1/s1
InChIKeyVVXUYVMWQPACAY-GFCCVEGCSA-N
XLogP4.58
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol with MolForge

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Related Compounds

N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537091
N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557578
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536265
N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol
CID 156800410
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
N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
CID 166547748
N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557807
6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 166071221
N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 166548959
N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536511
N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 167592073
N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
CID 156800458

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol?
The IUPAC name of (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol (CID 156557410) is (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol.
What is the SMILES notation for (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol?
The canonical SMILES for (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(CC[C@@H](C)O)c3)c3c(F)cccc3n12.
What is the InChIKey of (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol?
The InChIKey is VVXUYVMWQPACAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-12(32)6-7-14-8-15(23)10-16(9-14)30(11-19(25)26)21-20-17(24)4-3-5-18(20)31-13(2)28-29-22(31)27-21/h3-5,8-10,12,19,32H,6-7,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol?
(2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol has a molecular weight of 447.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]butan-2-ol is sourced from PubChem (CID 156557410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).