1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol

C23H27F2N3O4S — CID 67215825

IUPAC1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCC(C)(CC(O)(NCc1cc2ccncc2[nH]1)C(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C23H27F2N3O4S/c1-22(2,18-10-17(33(3,30)31)9-15-5-7-32-20(15)18)13-23(29,21(24)25)27-11-16-8-14-4-6-26-12-19(14)28-16/h4,6,8-10,12,21,27-29H,5,7,11,13H2,1-3H3
InChIKeyGFZSRCRBEWNRNA-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.31
Rot. Bonds8

About 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol

1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol (PubChem CID 67215825) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
PubChem CID67215825
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Name1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCC(C)(CC(O)(NCc1cc2ccncc2[nH]1)C(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C23H27F2N3O4S/c1-22(2,18-10-17(33(3,30)31)9-15-5-7-32-20(15)18)13-23(29,21(24)25)27-11-16-8-14-4-6-26-12-19(14)28-16/h4,6,8-10,12,21,27-29H,5,7,11,13H2,1-3H3
InChIKeyGFZSRCRBEWNRNA-UHFFFAOYSA-N
XLogP3.31
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The IUPAC name of 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol (CID 67215825) is 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol.
What is the SMILES notation for 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The canonical SMILES for 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol is CC(C)(CC(O)(NCc1cc2ccncc2[nH]1)C(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2.
What is the InChIKey of 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The InChIKey is GFZSRCRBEWNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-22(2,18-10-17(33(3,30)31)9-15-5-7-32-20(15)18)13-23(29,21(24)25)27-11-16-8-14-4-6-26-12-19(14)28-16/h4,6,8-10,12,21,27-29H,5,7,11,13H2,1-3H3.
What are the key properties of 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol has a molecular weight of 479.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol is sourced from PubChem (CID 67215825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).