[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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C40H45F4N7O4 — CID 139543416

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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H45F4N7O4/c1-8-23-11-10-12-24(9-2)34(23)51-35(28-20-50(16-14-30(28)49-51)37-46-18-26(19-47-37)40(42,43)44)31-27-13-15-45-33(27)25(17-29(31)41)21-54-36(52)32(22(3)4)48-38(53)55-39(5,6)7/h10-13,15,17-19,22,32,45H,8-9,14,16,20-21H2,1-7H3,(H,48,53)/t32-/m0/s1
InChIKeyUXCMJXZPSTUTMC-YTTGMZPUSA-N
MW763.84 g/mol
LogP8.25
Rot. Bonds10

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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 139543416) has the molecular formula C40H45F4N7O4 and a molecular weight of 763.84 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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID139543416
Molecular FormulaC40H45F4N7O4
Molecular Weight763.84 g/mol
Exact Mass763.35
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H45F4N7O4/c1-8-23-11-10-12-24(9-2)34(23)51-35(28-20-50(16-14-30(28)49-51)37-46-18-26(19-47-37)40(42,43)44)31-27-13-15-45-33(27)25(17-29(31)41)21-54-36(52)32(22(3)4)48-38(53)55-39(5,6)7/h10-13,15,17-19,22,32,45H,8-9,14,16,20-21H2,1-7H3,(H,48,53)/t32-/m0/s1
InChIKeyUXCMJXZPSTUTMC-YTTGMZPUSA-N
XLogP8.25
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.84
LogP ≤ 58.25
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 139543416) 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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](NC(=O)OC(C)(C)C)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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is UXCMJXZPSTUTMC-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H45F4N7O4/c1-8-23-11-10-12-24(9-2)34(23)51-35(28-20-50(16-14-30(28)49-51)37-46-18-26(19-47-37)40(42,43)44)31-27-13-15-45-33(27)25(17-29(31)41)21-54-36(52)32(22(3)4)48-38(53)55-39(5,6)7/h10-13,15,17-19,22,32,45H,8-9,14,16,20-21H2,1-7H3,(H,48,53)/t32-/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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 763.84 g/mol, XLogP of 8.25, 10 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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 139543416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).