tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate

C34H32F6N6O4 — CID 162591422

IUPACtert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
SMILESC[C@H](c1cc(F)cc(F)c1)C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN2C(=O)OC(C)(C)C)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C34H32F6N6O4/c1-17(19-12-20(35)15-21(36)13-19)27(28-22(6-5-10-42-28)18-7-8-24(37)23(14-18)31(41)48)43-26(47)16-46-25-9-11-45(32(49)50-33(2,3)4)29(25)30(44-46)34(38,39)40/h5-8,10,12-15,17,27H,9,11,16H2,1-4H3,(H2,41,48)(H,43,47)/t17-,27?/m1/s1
InChIKeyJORGKWSJLBKSQG-MOJDWNGGSA-N
MW702.66 g/mol
LogP6.44
Rot. Bonds8

About tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate

tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (PubChem CID 162591422) has the molecular formula C34H32F6N6O4 and a molecular weight of 702.66 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
PubChem CID162591422
Molecular FormulaC34H32F6N6O4
Molecular Weight702.66 g/mol
Exact Mass702.24
IUPAC Nametert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
SMILESC[C@H](c1cc(F)cc(F)c1)C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN2C(=O)OC(C)(C)C)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C34H32F6N6O4/c1-17(19-12-20(35)15-21(36)13-19)27(28-22(6-5-10-42-28)18-7-8-24(37)23(14-18)31(41)48)43-26(47)16-46-25-9-11-45(32(49)50-33(2,3)4)29(25)30(44-46)34(38,39)40/h5-8,10,12-15,17,27H,9,11,16H2,1-4H3,(H2,41,48)(H,43,47)/t17-,27?/m1/s1
InChIKeyJORGKWSJLBKSQG-MOJDWNGGSA-N
XLogP6.44
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate with MolForge

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Related Compounds

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
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150056
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150204
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
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351003
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123268674
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150081
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719843
5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89350597
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89369987
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719820
difluoromethane;5-[2-[2-(3,5-difluorophenyl)-1-[[2-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 144505348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate (CID 162591422) is tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate is C[C@H](c1cc(F)cc(F)c1)C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN2C(=O)OC(C)(C)C)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The InChIKey is JORGKWSJLBKSQG-MOJDWNGGSA-N. The full InChI is InChI=1S/C34H32F6N6O4/c1-17(19-12-20(35)15-21(36)13-19)27(28-22(6-5-10-42-28)18-7-8-24(37)23(14-18)31(41)48)43-26(47)16-46-25-9-11-45(32(49)50-33(2,3)4)29(25)30(44-46)34(38,39)40/h5-8,10,12-15,17,27H,9,11,16H2,1-4H3,(H2,41,48)(H,43,47)/t17-,27?/m1/s1.
What are the key properties of tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate?
tert-butyl 1-[2-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate has a molecular weight of 702.66 g/mol, XLogP of 6.44, 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-[[(2R)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)propyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate is sourced from PubChem (CID 162591422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).