tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C34H32F6N6O4 — CID 86719808

About tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 86719808) has the molecular formula C34H32F6N6O4 and a molecular weight of 702.66 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 86719808
• Molecular Formula: C34H32F6N6O4
• Molecular Weight: 702.66 g/mol
• Exact Mass: 702.24
• IUPAC Name: tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1
• InChI: InChI=1S/C34H32F6N6O4/c1-33(2,3)50-32(49)45-10-8-27-24(16-45)30(34(38,39)40)44-46(27)17-28(47)43-26(13-18-11-20(35)15-21(36)12-18)29-22(5-4-9-42-29)19-6-7-25(37)23(14-19)31(41)48/h4-7,9,11-12,14-15,26H,8,10,13,16-17H2,1-3H3,(H2,41,48)(H,43,47)/t26-/m0/s1
• InChIKey: GADWCNSVTWTVJJ-SANMLTNESA-N
• XLogP: 5.87
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	5.87
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-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 86719808) is tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1.

What is the InChIKey of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is GADWCNSVTWTVJJ-SANMLTNESA-N. The full InChI is InChI=1S/C34H32F6N6O4/c1-33(2,3)50-32(49)45-10-8-27-24(16-45)30(34(38,39)40)44-46(27)17-28(47)43-26(13-18-11-20(35)15-21(36)12-18)29-22(5-4-9-42-29)19-6-7-25(37)23(14-19)31(41)48/h4-7,9,11-12,14-15,26H,8,10,13,16-17H2,1-3H3,(H2,41,48)(H,43,47)/t26-/m0/s1.

What are the key properties of tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 702.66 g/mol, XLogP of 5.87, 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-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 86719808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).