tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate

C31H31F3N4O6 — CID 178067524

IUPACtert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C31H31F3N4O6/c1-31(2,3)44-30(40)37-13-19(14-37)38-12-18(11-35-38)16-5-6-20-21(15-42-24(20)7-16)17-8-25(41-4)27(26(9-17)43-29(33)34)28(39)36-23-10-22(23)32/h5-9,11-12,15,19,22-23,29H,10,13-14H2,1-4H3,(H,36,39)/t22-,23+/m0/s1
InChIKeyONLPEVPABSBINJ-XZOQPEGZSA-N
MW612.61 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 178067524) has the molecular formula C31H31F3N4O6 and a molecular weight of 612.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID178067524
Molecular FormulaC31H31F3N4O6
Molecular Weight612.61 g/mol
Exact Mass612.22
IUPAC Nametert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C31H31F3N4O6/c1-31(2,3)44-30(40)37-13-19(14-37)38-12-18(11-35-38)16-5-6-20-21(15-42-24(20)7-16)17-8-25(41-4)27(26(9-17)43-29(33)34)28(39)36-23-10-22(23)32/h5-9,11-12,15,19,22-23,29H,10,13-14H2,1-4H3,(H,36,39)/t22-,23+/m0/s1
InChIKeyONLPEVPABSBINJ-XZOQPEGZSA-N
XLogP6.21
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide
CID 178067569
4-[6-[2-(azetidin-1-yl)ethoxy]-1-benzofuran-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 178067522
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
CID 178067571
2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-4-[6-(1-hydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxybenzamide
CID 155727757
tert-butyl 3-[4-(2-methoxy-3,6-dimethylphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 167486323
4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide;formonitrile
CID 155727298
4-[6-(1-aminocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide
CID 155727556
[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
CID 155727543
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-(2-methyl-1-morpholin-4-ylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]benzamide
CID 161123848
2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile
CID 178067649
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
4-[6-(1-cyanocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 155340397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 178067524) is tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate is COc1cc(-c2coc3cc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is ONLPEVPABSBINJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H31F3N4O6/c1-31(2,3)44-30(40)37-13-19(14-37)38-12-18(11-35-38)16-5-6-20-21(15-42-24(20)7-16)17-8-25(41-4)27(26(9-17)43-29(33)34)28(39)36-23-10-22(23)32/h5-9,11-12,15,19,22-23,29H,10,13-14H2,1-4H3,(H,36,39)/t22-,23+/m0/s1.
What are the key properties of tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 612.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 178067524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).