[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C38H41F4N7O4 — CID 139543383

IUPAC[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H41F4N7O4/c1-7-22-10-9-11-23(8-2)32(22)49-33(27-19-48(15-13-29(27)47-49)35-44-17-25(18-45-35)38(40,41)42)30-26-12-14-43-31(26)24(16-28(30)39)20-52-34(50)21(3)46-36(51)53-37(4,5)6/h9-12,14,16-18,21,43H,7-8,13,15,19-20H2,1-6H3,(H,46,51)/t21-/m0/s1
InChIKeyFIVAJJDNSWBPJK-NRFANRHFSA-N
MW735.78 g/mol
LogP7.61
Rot. Bonds9

About [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139543383) has the molecular formula C38H41F4N7O4 and a molecular weight of 735.78 g/mol. Its IUPAC name is [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139543383
Molecular FormulaC38H41F4N7O4
Molecular Weight735.78 g/mol
Exact Mass735.32
IUPAC Name[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H41F4N7O4/c1-7-22-10-9-11-23(8-2)32(22)49-33(27-19-48(15-13-29(27)47-49)35-44-17-25(18-45-35)38(40,41)42)30-26-12-14-43-31(26)24(16-28(30)39)20-52-34(50)21(3)46-36(51)53-37(4,5)6/h9-12,14,16-18,21,43H,7-8,13,15,19-20H2,1-6H3,(H,46,51)/t21-/m0/s1
InChIKeyFIVAJJDNSWBPJK-NRFANRHFSA-N
XLogP7.61
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139543383) is [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FIVAJJDNSWBPJK-NRFANRHFSA-N. The full InChI is InChI=1S/C38H41F4N7O4/c1-7-22-10-9-11-23(8-2)32(22)49-33(27-19-48(15-13-29(27)47-49)35-44-17-25(18-45-35)38(40,41)42)30-26-12-14-43-31(26)24(16-28(30)39)20-52-34(50)21(3)46-36(51)53-37(4,5)6/h9-12,14,16-18,21,43H,7-8,13,15,19-20H2,1-6H3,(H,46,51)/t21-/m0/s1.
What are the key properties of [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 735.78 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139543383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).