2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid

C42H48F4N8O5 — CID 139533121

About 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 139533121) has the molecular formula C42H48F4N8O5 and a molecular weight of 820.89 g/mol. Its IUPAC name is 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 139533121
• Molecular Formula: C42H48F4N8O5
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.37
• IUPAC Name: 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCC(=O)O)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C42H48F4N8O5/c1-8-24-11-10-12-25(9-2)36(24)54-37(29-22-52(16-14-31(29)51-54)39-49-18-27(19-50-39)42(44,45)46)33-28-13-15-47-34(28)26(17-30(33)43)21-53(40(58)59-41(5,6)7)35(23(3)4)38(57)48-20-32(55)56/h10-13,15,17-19,23,35,47H,8-9,14,16,20-22H2,1-7H3,(H,48,57)(H,55,56)/t35-/m0/s1
• InChIKey: RIWIKPOUMDFOLY-DHUJRADRSA-N
• XLogP: 7.62
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 139533121) is 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCC(=O)O)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is RIWIKPOUMDFOLY-DHUJRADRSA-N. The full InChI is InChI=1S/C42H48F4N8O5/c1-8-24-11-10-12-25(9-2)36(24)54-37(29-22-52(16-14-31(29)51-54)39-49-18-27(19-50-39)42(44,45)46)33-28-13-15-47-34(28)26(17-30(33)43)21-53(40(58)59-41(5,6)7)35(23(3)4)38(57)48-20-32(55)56/h10-13,15,17-19,23,35,47H,8-9,14,16,20-22H2,1-7H3,(H,48,57)(H,55,56)/t35-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 820.89 g/mol, XLogP of 7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[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-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 139533121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).