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

C39H43F2N7O7 — CID 166564420

IUPACtert-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
SMILESCNc1nccc(-c2cnc(O[C@H]3C[C@@H](C(=O)OC(C)(C)C)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1OC
InChIInChI=1S/C39H43F2N7O7/c1-21-39(19-51-20-39)52-14-13-47(21)26-15-22(24-11-12-43-33(42-5)30(24)50-6)17-44-36(26)53-23-16-27(37(49)55-38(2,3)4)48(18-23)35-31-29(45-34(46-35)32(40)41)25-9-7-8-10-28(25)54-31/h7-12,15,17,21,23,27,32H,13-14,16,18-20H2,1-6H3,(H,42,43)/t21-,23-,27-/m0/s1
InChIKeyZIERGMQEXSWCPZ-MYIHVTGJSA-N
MW759.81 g/mol
LogP6.18
Rot. Bonds9

About 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

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 (PubChem CID 166564420) has the molecular formula C39H43F2N7O7 and a molecular weight of 759.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166564420
Molecular FormulaC39H43F2N7O7
Molecular Weight759.81 g/mol
Exact Mass759.32
IUPAC Nametert-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
SMILESCNc1nccc(-c2cnc(O[C@H]3C[C@@H](C(=O)OC(C)(C)C)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1OC
InChIInChI=1S/C39H43F2N7O7/c1-21-39(19-51-20-39)52-14-13-47(21)26-15-22(24-11-12-43-33(42-5)30(24)50-6)17-44-36(26)53-23-16-27(37(49)55-38(2,3)4)48(18-23)35-31-29(45-34(46-35)32(40)41)25-9-7-8-10-28(25)54-31/h7-12,15,17,21,23,27,32H,13-14,16,18-20H2,1-6H3,(H,42,43)/t21-,23-,27-/m0/s1
InChIKeyZIERGMQEXSWCPZ-MYIHVTGJSA-N
XLogP6.18
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.81
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[8-[2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethyl-1-piperidyl)-5-methyl-imidazo[1,2-a]pyridin-6-yl]-2-tert-butoxy-acetic acid
CID 168272052
(2S)-2-[4-[2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(4,4-dimethyl-1-piperidyl)-7-methyl-triazolo[1,5-a]pyridin-6-yl]-2-tert-butoxy-acetic acid
CID 168284028
11,13-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 132266624
(1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
CID 174302271
(1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid
CID 177379525
(2S)-2-[5-[4-[(benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluoro-phenyl]-4-(4,4-dimethyl-1-piperidyl)-2-methyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 135206170
(2S)-2-[5-[4-[(benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluoro-phenyl]-4-(4,4-dimethyl-1-piperidyl)-2-methyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 135207331
US20240189315, Ex. 4.04 of PCT/EP2022/062480)
CID 166124674
US20240189315, Ex. 3.14 of PCT/EP2022/062480)
CID 166124713
US12043625, Example 2.05
CID 166124886
US12043625, Example 6.04
CID 166124899
US12043625, Example 2.13
CID 166124908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nccc(-c2cnc(O[C@H]3C[C@@H](C(=O)OC(C)(C)C)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1OC.
What is the InChIKey of 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?
The InChIKey is ZIERGMQEXSWCPZ-MYIHVTGJSA-N. The full InChI is InChI=1S/C39H43F2N7O7/c1-21-39(19-51-20-39)52-14-13-47(21)26-15-22(24-11-12-43-33(42-5)30(24)50-6)17-44-36(26)53-23-16-27(37(49)55-38(2,3)4)48(18-23)35-31-29(45-34(46-35)32(40)41)25-9-7-8-10-28(25)54-31/h7-12,15,17,21,23,27,32H,13-14,16,18-20H2,1-6H3,(H,42,43)/t21-,23-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 759.81 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166564420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).