N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

C27H25F2N3O8 — CID 140767098

IUPACN-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
SMILESCOc1ccc2c(c1)O[C@@H](c1cnc([C@H](O)CO)cn1)C[C@H]2NC(=O)C1(C)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C27H25F2N3O8/c1-26(12-37-21-8-24-23(6-15(21)26)39-27(28,29)40-24)25(35)32-16-7-22(18-10-30-17(9-31-18)19(34)11-33)38-20-5-13(36-2)3-4-14(16)20/h3-6,8-10,16,19,22,33-34H,7,11-12H2,1-2H3,(H,32,35)/t16-,19-,22-,26?/m1/s1
InChIKeyGODUAFVFBRPXRL-RKDUAROYSA-N
MW557.51 g/mol
LogP2.86
Rot. Bonds6

About N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (PubChem CID 140767098) has the molecular formula C27H25F2N3O8 and a molecular weight of 557.51 g/mol. Its IUPAC name is N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
PubChem CID140767098
Molecular FormulaC27H25F2N3O8
Molecular Weight557.51 g/mol
Exact Mass557.16
IUPAC NameN-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
SMILESCOc1ccc2c(c1)O[C@@H](c1cnc([C@H](O)CO)cn1)C[C@H]2NC(=O)C1(C)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C27H25F2N3O8/c1-26(12-37-21-8-24-23(6-15(21)26)39-27(28,29)40-24)25(35)32-16-7-22(18-10-30-17(9-31-18)19(34)11-33)38-20-5-13(36-2)3-4-14(16)20/h3-6,8-10,16,19,22,33-34H,7,11-12H2,1-2H3,(H,32,35)/t16-,19-,22-,26?/m1/s1
InChIKeyGODUAFVFBRPXRL-RKDUAROYSA-N
XLogP2.86
TPSA141.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The IUPAC name of N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (CID 140767098) is N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.
What is the SMILES notation for N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The canonical SMILES for N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is COc1ccc2c(c1)O[C@@H](c1cnc([C@H](O)CO)cn1)C[C@H]2NC(=O)C1(C)COc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The InChIKey is GODUAFVFBRPXRL-RKDUAROYSA-N. The full InChI is InChI=1S/C27H25F2N3O8/c1-26(12-37-21-8-24-23(6-15(21)26)39-27(28,29)40-24)25(35)32-16-7-22(18-10-30-17(9-31-18)19(34)11-33)38-20-5-13(36-2)3-4-14(16)20/h3-6,8-10,16,19,22,33-34H,7,11-12H2,1-2H3,(H,32,35)/t16-,19-,22-,26?/m1/s1.
What are the key properties of N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide has a molecular weight of 557.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is sourced from PubChem (CID 140767098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).