2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid

C35H35F4N7O4 — CID 139533088

IUPAC2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CCC(N)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C35H35F4N7O4/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-28(47)9-8-26(40)33(48)49/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,48,49)
InChIKeyHVVVWPZJYREJJO-UHFFFAOYSA-N
MW693.70 g/mol
LogP5.89
Rot. Bonds11

About 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid

2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid (PubChem CID 139533088) has the molecular formula C35H35F4N7O4 and a molecular weight of 693.70 g/mol. Its IUPAC name is 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid
PubChem CID139533088
Molecular FormulaC35H35F4N7O4
Molecular Weight693.70 g/mol
Exact Mass693.27
IUPAC Name2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CCC(N)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C35H35F4N7O4/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-28(47)9-8-26(40)33(48)49/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,48,49)
InChIKeyHVVVWPZJYREJJO-UHFFFAOYSA-N
XLogP5.89
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid (CID 139533088) is 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CCC(N)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is HVVVWPZJYREJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N7O4/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-28(47)9-8-26(40)33(48)49/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,48,49).
What are the key properties of 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid?
2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 693.70 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 139533088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).