2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid

C22H17F3N6O2 — CID 118545087

IUPAC2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(CC(=O)O)cn3)C2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)17-8-15(3-2-14(17)9-26)31-6-5-16-18(11-31)28-12-29-21(16)30-19-4-1-13(10-27-19)7-20(32)33/h1-4,8,10,12H,5-7,11H2,(H,32,33)(H,27,28,29,30)
InChIKeyWHTMPOPAHJLPJI-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.70
Rot. Bonds5

About 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid

2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid (PubChem CID 118545087) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
PubChem CID118545087
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(CC(=O)O)cn3)C2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)17-8-15(3-2-14(17)9-26)31-6-5-16-18(11-31)28-12-29-21(16)30-19-4-1-13(10-27-19)7-20(32)33/h1-4,8,10,12H,5-7,11H2,(H,32,33)(H,27,28,29,30)
InChIKeyWHTMPOPAHJLPJI-UHFFFAOYSA-N
XLogP3.70
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid (CID 118545087) is 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid is N#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(CC(=O)O)cn3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid?
The InChIKey is WHTMPOPAHJLPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-22(24,25)17-8-15(3-2-14(17)9-26)31-6-5-16-18(11-31)28-12-29-21(16)30-19-4-1-13(10-27-19)7-20(32)33/h1-4,8,10,12H,5-7,11H2,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid?
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid has a molecular weight of 454.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid is sourced from PubChem (CID 118545087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).