tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate

C36H43ClFN5O7 — CID 171724347

IUPACtert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CO)nc3c2oc2ccccc23)C1
InChIInChI=1S/C36H43ClFN5O7/c1-20-17-42(33(46)50-35(5,6)7)13-12-36(20,38)24-14-21(37)16-39-31(24)47-22-15-25(32(45)49-34(2,3)4)43(18-22)30-29-28(40-27(19-44)41-30)23-10-8-9-11-26(23)48-29/h8-11,14,16,20,22,25,44H,12-13,15,17-19H2,1-7H3/t20-,22-,25-,36+/m0/s1
InChIKeyCRGHDHGUFZWFQB-CLZYCDAUSA-N
MW712.22 g/mol
LogP6.73
Rot. Bonds6

About tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate (PubChem CID 171724347) has the molecular formula C36H43ClFN5O7 and a molecular weight of 712.22 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
PubChem CID171724347
Molecular FormulaC36H43ClFN5O7
Molecular Weight712.22 g/mol
Exact Mass711.28
IUPAC Nametert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CO)nc3c2oc2ccccc23)C1
InChIInChI=1S/C36H43ClFN5O7/c1-20-17-42(33(46)50-35(5,6)7)13-12-36(20,38)24-14-21(37)16-39-31(24)47-22-15-25(32(45)49-34(2,3)4)43(18-22)30-29-28(40-27(19-44)41-30)23-10-8-9-11-26(23)48-29/h8-11,14,16,20,22,25,44H,12-13,15,17-19H2,1-7H3/t20-,22-,25-,36+/m0/s1
InChIKeyCRGHDHGUFZWFQB-CLZYCDAUSA-N
XLogP6.73
TPSA140.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.22
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
CID 171724409
tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 171560686
(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166125006
tert-butyl (2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166124776
(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124908
tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166564402
2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid
CID 174304670
tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171560605
1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
CID 175627889
tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-methoxy-2-(methylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166564420
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175628711
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 166124917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate (CID 171724347) is tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CO)nc3c2oc2ccccc23)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate?
The InChIKey is CRGHDHGUFZWFQB-CLZYCDAUSA-N. The full InChI is InChI=1S/C36H43ClFN5O7/c1-20-17-42(33(46)50-35(5,6)7)13-12-36(20,38)24-14-21(37)16-39-31(24)47-22-15-25(32(45)49-34(2,3)4)43(18-22)30-29-28(40-27(19-44)41-30)23-10-8-9-11-26(23)48-29/h8-11,14,16,20,22,25,44H,12-13,15,17-19H2,1-7H3/t20-,22-,25-,36+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate has a molecular weight of 712.22 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171724347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).