1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone

C22H23ClF3N5O2 — CID 162762972

IUPAC1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)C1
InChIInChI=1S/C22H23ClF3N5O2/c1-11(13-5-4-6-14(17(13)24)18(25)26)27-19-15-7-30(8-16(15)28-21(23)29-19)20(33)22(3)9-31(10-22)12(2)32/h4-6,11,18H,7-10H2,1-3H3,(H,27,28,29)/t11-/m1/s1
InChIKeyDDJPWEXXSTULHM-LLVKDONJSA-N
MW481.91 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone

1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone (PubChem CID 162762972) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
PubChem CID162762972
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)C1
InChIInChI=1S/C22H23ClF3N5O2/c1-11(13-5-4-6-14(17(13)24)18(25)26)27-19-15-7-30(8-16(15)28-21(23)29-19)20(33)22(3)9-31(10-22)12(2)32/h4-6,11,18H,7-10H2,1-3H3,(H,27,28,29)/t11-/m1/s1
InChIKeyDDJPWEXXSTULHM-LLVKDONJSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone with MolForge

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Related Compounds

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
CID 155687828
ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
CID 155687789
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 155687958
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one
CID 162763259
[2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate
CID 155687840
[2-(azetidin-3-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 175182420
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one
CID 155687801
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 155686525
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
CID 155687210

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone (CID 162762972) is 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone is CC(=O)N1CC(C)(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)C1.
What is the InChIKey of 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone?
The InChIKey is DDJPWEXXSTULHM-LLVKDONJSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-11(13-5-4-6-14(17(13)24)18(25)26)27-19-15-7-30(8-16(15)28-21(23)29-19)20(33)22(3)9-31(10-22)12(2)32/h4-6,11,18H,7-10H2,1-3H3,(H,27,28,29)/t11-/m1/s1.
What are the key properties of 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone?
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone has a molecular weight of 481.91 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone is sourced from PubChem (CID 162762972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).