[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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

C42H48F4N8O5 — CID 139543448

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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=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/C42H48F4N8O5/c1-8-24-11-10-12-25(9-2)36(24)54-37(29-21-53(16-14-31(29)52-54)39-49-18-27(19-50-39)42(44,45)46)33-28-13-15-47-35(28)26(17-30(33)43)22-58-32(55)20-48-38(56)34(23(3)4)51-40(57)59-41(5,6)7/h10-13,15,17-19,23,34,47H,8-9,14,16,20-22H2,1-7H3,(H,48,56)(H,51,57)/t34-/m0/s1
InChIKeyRXZJEVHAVDAVDM-UMSFTDKQSA-N
MW820.89 g/mol
LogP7.36
Rot. Bonds12

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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

[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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 139543448) has the molecular formula C42H48F4N8O5 and a molecular weight of 820.89 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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
PubChem CID139543448
Molecular FormulaC42H48F4N8O5
Molecular Weight820.89 g/mol
Exact Mass820.37
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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=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/C42H48F4N8O5/c1-8-24-11-10-12-25(9-2)36(24)54-37(29-21-53(16-14-31(29)52-54)39-49-18-27(19-50-39)42(44,45)46)33-28-13-15-47-35(28)26(17-30(33)43)22-58-32(55)20-48-38(56)34(23(3)4)51-40(57)59-41(5,6)7/h10-13,15,17-19,23,34,47H,8-9,14,16,20-22H2,1-7H3,(H,48,56)(H,51,57)/t34-/m0/s1
InChIKeyRXZJEVHAVDAVDM-UMSFTDKQSA-N
XLogP7.36
TPSA156.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.89
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate 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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 139543448) 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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.
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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The InChIKey is RXZJEVHAVDAVDM-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H48F4N8O5/c1-8-24-11-10-12-25(9-2)36(24)54-37(29-21-53(16-14-31(29)52-54)39-49-18-27(19-50-39)42(44,45)46)33-28-13-15-47-35(28)26(17-30(33)43)22-58-32(55)20-48-38(56)34(23(3)4)51-40(57)59-41(5,6)7/h10-13,15,17-19,23,34,47H,8-9,14,16,20-22H2,1-7H3,(H,48,56)(H,51,57)/t34-/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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
[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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 820.89 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 139543448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).