tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate

C33H32F6N6O4 — CID 162591412

About tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (PubChem CID 162591412) has the molecular formula C33H32F6N6O4 and a molecular weight of 690.65 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
• PubChem CID: 162591412
• Molecular Formula: C33H32F6N6O4
• Molecular Weight: 690.65 g/mol
• Exact Mass: 690.24
• IUPAC Name: tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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)c1ncccc1C1=CC(C(N)=O)C(F)C=C1
• InChI: InChI=1S/C33H32F6N6O4/c1-32(2,3)49-31(48)44-10-8-25-28(44)29(33(37,38)39)43-45(25)16-26(46)42-24(13-17-11-19(34)15-20(35)12-17)27-21(5-4-9-41-27)18-6-7-23(36)22(14-18)30(40)47/h4-7,9,11-12,14-15,22-24H,8,10,13,16H2,1-3H3,(H2,40,47)(H,42,46)/t22?,23?,24-/m0/s1
• InChIKey: YTFBVCMSLHHSCP-VHYCJAOWSA-N
• XLogP: 5.37
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (CID 162591412) is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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)c1ncccc1C1=CC(C(N)=O)C(F)C=C1.

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

The InChIKey is YTFBVCMSLHHSCP-VHYCJAOWSA-N. The full InChI is InChI=1S/C33H32F6N6O4/c1-32(2,3)49-31(48)44-10-8-25-28(44)29(33(37,38)39)43-45(25)16-26(46)42-24(13-17-11-19(34)15-20(35)12-17)27-21(5-4-9-41-27)18-6-7-23(36)22(14-18)30(40)47/h4-7,9,11-12,14-15,22-24H,8,10,13,16H2,1-3H3,(H2,40,47)(H,42,46)/t22?,23?,24-/m0/s1.

What are the key properties of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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 690.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-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 162591412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).