tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate

C63H52F8N10O7 — CID 135215882

About tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate

tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (PubChem CID 135215882) has the molecular formula C63H52F8N10O7 and a molecular weight of 1213.16 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
• PubChem CID: 135215882
• Molecular Formula: C63H52F8N10O7
• Molecular Weight: 1213.16 g/mol
• Exact Mass: 1212.39
• IUPAC Name: tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2c(F)cc(C[C@H](NC(=O)CC3C(=O)Nc4ccccc43)c3ncccc3-c3cccc(C(N)=O)c3)cc2F)ccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C63H52F8N10O7/c1-62(2,3)88-61(87)80-19-17-50-56(80)57(63(69,70)71)79-81(50)30-52(83)76-49(24-31-20-36(64)28-37(65)21-31)55-39(34-13-15-43(66)42(27-34)59(73)85)14-16-47(77-55)53-44(67)22-32(23-45(53)68)25-48(75-51(82)29-41-40-10-4-5-12-46(40)78-60(41)86)54-38(11-7-18-74-54)33-8-6-9-35(26-33)58(72)84/h4-16,18,20-23,26-28,41,48-49H,17,19,24-25,29-30H2,1-3H3,(H2,72,84)(H2,73,85)(H,75,82)(H,76,83)(H,78,86)/t41?,48-,49-/m0/s1
• InChIKey: MXULKYQJICZNCS-ICLKSARDSA-N
• XLogP: 10.51
• TPSA: 246.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.16
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?

The IUPAC name of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (CID 135215882) is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate is CC(C)(C)OC(=O)N1CCc2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2c(F)cc(C[C@H](NC(=O)CC3C(=O)Nc4ccccc43)c3ncccc3-c3cccc(C(N)=O)c3)cc2F)ccc1-c1ccc(F)c(C(N)=O)c1.

What is the InChIKey of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?

The InChIKey is MXULKYQJICZNCS-ICLKSARDSA-N. The full InChI is InChI=1S/C63H52F8N10O7/c1-62(2,3)88-61(87)80-19-17-50-56(80)57(63(69,70)71)79-81(50)30-52(83)76-49(24-31-20-36(64)28-37(65)21-31)55-39(34-13-15-43(66)42(27-34)59(73)85)14-16-47(77-55)53-44(67)22-32(23-45(53)68)25-48(75-51(82)29-41-40-10-4-5-12-46(40)78-60(41)86)54-38(11-7-18-74-54)33-8-6-9-35(26-33)58(72)84/h4-16,18,20-23,26-28,41,48-49H,17,19,24-25,29-30H2,1-3H3,(H2,72,84)(H2,73,85)(H,75,82)(H,76,83)(H,78,86)/t41?,48-,49-/m0/s1.

What are the key properties of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?

tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate has a molecular weight of 1213.16 g/mol, XLogP of 10.51, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-6-[4-[(2S)-2-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-2,6-difluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate is sourced from PubChem (CID 135215882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).