5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile

C19H16ClF4N5O2 — CID 178126883

IUPAC5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESC[C@@H](Nc1ncnc(-c2ccc(Cl)cc2C#N)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C19H16ClF4N5O2/c1-9(18(30)29-7-14(10(29)2)31-19(22,23)24)28-17-15(21)16(26-8-27-17)13-4-3-12(20)5-11(13)6-25/h3-5,8-10,14H,7H2,1-2H3,(H,26,27,28)/t9-,10+,14+/m1/s1
InChIKeyRVIQLUDNZGXQPH-BFVZDQMLSA-N
MW457.82 g/mol
LogP3.74
Rot. Bonds5

About 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile

5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 178126883) has the molecular formula C19H16ClF4N5O2 and a molecular weight of 457.82 g/mol. Its IUPAC name is 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID178126883
Molecular FormulaC19H16ClF4N5O2
Molecular Weight457.82 g/mol
Exact Mass457.09
IUPAC Name5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESC[C@@H](Nc1ncnc(-c2ccc(Cl)cc2C#N)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C19H16ClF4N5O2/c1-9(18(30)29-7-14(10(29)2)31-19(22,23)24)28-17-15(21)16(26-8-27-17)13-4-3-12(20)5-11(13)6-25/h3-5,8-10,14H,7H2,1-2H3,(H,26,27,28)/t9-,10+,14+/m1/s1
InChIKeyRVIQLUDNZGXQPH-BFVZDQMLSA-N
XLogP3.74
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile (CID 178126883) is 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile is C[C@@H](Nc1ncnc(-c2ccc(Cl)cc2C#N)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is RVIQLUDNZGXQPH-BFVZDQMLSA-N. The full InChI is InChI=1S/C19H16ClF4N5O2/c1-9(18(30)29-7-14(10(29)2)31-19(22,23)24)28-17-15(21)16(26-8-27-17)13-4-3-12(20)5-11(13)6-25/h3-5,8-10,14H,7H2,1-2H3,(H,26,27,28)/t9-,10+,14+/m1/s1.
What are the key properties of 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile?
5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 457.82 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 178126883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).