(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C35H34F3N5O5 — CID 166124899

IUPAC(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1COCC[C@]1(F)c1cc(-c2cccc(N(C)C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C35H34F3N5O5/c1-19-18-46-12-11-35(19,38)25-14-21(20-7-6-8-22(13-20)42(2)3)16-39-33(25)47-23-15-26(34(44)45)43(17-23)32-29-28(40-31(41-32)30(36)37)24-9-4-5-10-27(24)48-29/h4-10,13-14,16,19,23,26,30H,11-12,15,17-18H2,1-3H3,(H,44,45)/t19-,23-,26-,35+/m0/s1
InChIKeyRPCOJVGHOLWKHL-GCRNXODBSA-N
MW661.68 g/mol
LogP6.77
Rot. Bonds8

About (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 166124899) has the molecular formula C35H34F3N5O5 and a molecular weight of 661.68 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID166124899
Molecular FormulaC35H34F3N5O5
Molecular Weight661.68 g/mol
Exact Mass661.25
IUPAC Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1COCC[C@]1(F)c1cc(-c2cccc(N(C)C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C35H34F3N5O5/c1-19-18-46-12-11-35(19,38)25-14-21(20-7-6-8-22(13-20)42(2)3)16-39-33(25)47-23-15-26(34(44)45)43(17-23)32-29-28(40-31(41-32)30(36)37)24-9-4-5-10-27(24)48-29/h4-10,13-14,16,19,23,26,30H,11-12,15,17-18H2,1-3H3,(H,44,45)/t19-,23-,26-,35+/m0/s1
InChIKeyRPCOJVGHOLWKHL-GCRNXODBSA-N
XLogP6.77
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
CID 663984
(2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)-L-tryptophan
CID 664982
USP1 inhibitor 38-P2
CID 172879834
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 164117739
(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,37R)-28,28-difluoro-7,37-dimethyl-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 174302280
(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-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 174302297
(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 174302327
(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
CID 6549633
(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
2-(benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2952595

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 166124899) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is C[C@H]1COCC[C@]1(F)c1cc(-c2cccc(N(C)C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is RPCOJVGHOLWKHL-GCRNXODBSA-N. The full InChI is InChI=1S/C35H34F3N5O5/c1-19-18-46-12-11-35(19,38)25-14-21(20-7-6-8-22(13-20)42(2)3)16-39-33(25)47-23-15-26(34(44)45)43(17-23)32-29-28(40-31(41-32)30(36)37)24-9-4-5-10-27(24)48-29/h4-10,13-14,16,19,23,26,30H,11-12,15,17-18H2,1-3H3,(H,44,45)/t19-,23-,26-,35+/m0/s1.
What are the key properties of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 661.68 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-(dimethylamino)phenyl]-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).