tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C34H32F6N6O4 — CID 90162485

IUPACtert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)C3)ccc1F
InChIInChI=1S/C34H32F6N6O4/c1-33(2,3)50-32(49)45-15-24-27(16-45)46(44-30(24)34(38,39)40)17-28(47)43-26(12-18-10-20(35)14-21(36)11-18)29-22(6-5-9-42-29)19-7-8-25(37)23(13-19)31(48)41-4/h5-11,13-14,26H,12,15-17H2,1-4H3,(H,41,48)(H,43,47)/t26-/m0/s1
InChIKeyNCXBZUUVIVRRBY-SANMLTNESA-N
MW702.66 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 90162485) has the molecular formula C34H32F6N6O4 and a molecular weight of 702.66 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID90162485
Molecular FormulaC34H32F6N6O4
Molecular Weight702.66 g/mol
Exact Mass702.24
IUPAC Nametert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)C3)ccc1F
InChIInChI=1S/C34H32F6N6O4/c1-33(2,3)50-32(49)45-15-24-27(16-45)46(44-30(24)34(38,39)40)17-28(47)43-26(12-18-10-20(35)14-21(36)11-18)29-22(6-5-9-42-29)19-7-8-25(37)23(13-19)31(48)41-4/h5-11,13-14,26H,12,15-17H2,1-4H3,(H,41,48)(H,43,47)/t26-/m0/s1
InChIKeyNCXBZUUVIVRRBY-SANMLTNESA-N
XLogP6.09
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 90162485) is tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)C3)ccc1F.
What is the InChIKey of tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is NCXBZUUVIVRRBY-SANMLTNESA-N. The full InChI is InChI=1S/C34H32F6N6O4/c1-33(2,3)50-32(49)45-15-24-27(16-45)46(44-30(24)34(38,39)40)17-28(47)43-26(12-18-10-20(35)14-21(36)11-18)29-22(6-5-9-42-29)19-7-8-25(37)23(13-19)31(48)41-4/h5-11,13-14,26H,12,15-17H2,1-4H3,(H,41,48)(H,43,47)/t26-/m0/s1.
What are the key properties of tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 702.66 g/mol, XLogP of 6.09, 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)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 90162485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).