N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

C27H25F2N3O5 — CID 54645934

IUPACN-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24+,26+/m0/s1
InChIKeyMRHMXTIRULDPKA-FBNDAJROSA-N
MW509.51 g/mol
LogP3.31
Rot. Bonds7

About N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (PubChem CID 54645934) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
PubChem CID54645934
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC NameN-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24+,26+/m0/s1
InChIKeyMRHMXTIRULDPKA-FBNDAJROSA-N
XLogP3.31
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (CID 54645934) is N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The InChIKey is MRHMXTIRULDPKA-FBNDAJROSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24+,26+/m0/s1.
What are the key properties of N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54645934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).