(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C35H35F2N7O6 — CID 167287881

IUPAC(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1N(c2cc(-c3ccnc(N(C)C)c3)cnc2O[C@H]2CC(C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C35H35F2N7O6/c1-19-35(17-47-18-35)48-11-10-43(19)24-12-21(20-8-9-38-27(13-20)42(2)3)15-39-33(24)49-22-14-25(34(45)46)44(16-22)32-29-28(40-31(41-32)30(36)37)23-6-4-5-7-26(23)50-29/h4-9,12-13,15,19,22,25,30H,10-11,14,16-18H2,1-3H3,(H,45,46)/t19-,22-,25?/m0/s1
InChIKeyPUKCUWZMBXCDLA-HKJCUSPOSA-N
MW687.70 g/mol
LogP4.94
Rot. Bonds8

About (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 167287881) has the molecular formula C35H35F2N7O6 and a molecular weight of 687.70 g/mol. Its IUPAC name is (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID167287881
Molecular FormulaC35H35F2N7O6
Molecular Weight687.70 g/mol
Exact Mass687.26
IUPAC Name(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1N(c2cc(-c3ccnc(N(C)C)c3)cnc2O[C@H]2CC(C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C35H35F2N7O6/c1-19-35(17-47-18-35)48-11-10-43(19)24-12-21(20-8-9-38-27(13-20)42(2)3)15-39-33(24)49-22-14-25(34(45)46)44(16-22)32-29-28(40-31(41-32)30(36)37)23-6-4-5-7-26(23)50-29/h4-9,12-13,15,19,22,25,30H,10-11,14,16-18H2,1-3H3,(H,45,46)/t19-,22-,25?/m0/s1
InChIKeyPUKCUWZMBXCDLA-HKJCUSPOSA-N
XLogP4.94
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 167287881) is (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is C[C@@H]1N(c2cc(-c3ccnc(N(C)C)c3)cnc2O[C@H]2CC(C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.
What is the InChIKey of (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is PUKCUWZMBXCDLA-HKJCUSPOSA-N. The full InChI is InChI=1S/C35H35F2N7O6/c1-19-35(17-47-18-35)48-11-10-43(19)24-12-21(20-8-9-38-27(13-20)42(2)3)15-39-33(24)49-22-14-25(34(45)46)44(16-22)32-29-28(40-31(41-32)30(36)37)23-6-4-5-7-26(23)50-29/h4-9,12-13,15,19,22,25,30H,10-11,14,16-18H2,1-3H3,(H,45,46)/t19-,22-,25?/m0/s1.
What are the key properties of (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 687.70 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167287881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).