2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide

C27H27FN4O5 — CID 54647449

IUPAC2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24-,26+/m0/s1
InChIKeyUYPIQWDIZXMNDJ-IHJBEOSKSA-N
MW506.53 g/mol
LogP3.57
Rot. Bonds7

About 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 54647449) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID54647449
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24-,26+/m0/s1
InChIKeyUYPIQWDIZXMNDJ-IHJBEOSKSA-N
XLogP3.57
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S,3R,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54647088
2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54647085
2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54646849
2-[(1R,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 71759197
2-[(1S,3S,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54646251
2-[(1R,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54645826
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648809
2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 54646226
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54647463
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54647217
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 54646689
N-[(1R,3S,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647894

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 54647449) is 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1.
What is the InChIKey of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is UYPIQWDIZXMNDJ-IHJBEOSKSA-N. The full InChI is InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24-,26+/m0/s1.
What are the key properties of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 506.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 54647449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).