4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

C20H17F4N5O2 — CID 142799797

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESO=C(O)c1ccnc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C20H17F4N5O2/c21-14-3-2-11(8-13(14)20(22,23)24)15(9-29-6-1-7-29)28-18-17-16(26-10-27-18)12(19(30)31)4-5-25-17/h2-5,8,10,15H,1,6-7,9H2,(H,30,31)(H,26,27,28)/t15-/m1/s1
InChIKeyLLCNHDSNIUPOBE-OAHLLOKOSA-N
MW435.38 g/mol
LogP3.74
Rot. Bonds6

About 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 142799797) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID142799797
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESO=C(O)c1ccnc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C20H17F4N5O2/c21-14-3-2-11(8-13(14)20(22,23)24)15(9-29-6-1-7-29)28-18-17-16(26-10-27-18)12(19(30)31)4-5-25-17/h2-5,8,10,15H,1,6-7,9H2,(H,30,31)(H,26,27,28)/t15-/m1/s1
InChIKeyLLCNHDSNIUPOBE-OAHLLOKOSA-N
XLogP3.74
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 142799797) is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is O=C(O)c1ccnc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is LLCNHDSNIUPOBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c21-14-3-2-11(8-13(14)20(22,23)24)15(9-29-6-1-7-29)28-18-17-16(26-10-27-18)12(19(30)31)4-5-25-17/h2-5,8,10,15H,1,6-7,9H2,(H,30,31)(H,26,27,28)/t15-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 435.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 142799797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).