(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H23F3N6O5S — CID 163210545

IUPAC(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC[C@@H](n2c(-c3ccc(CO)o3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
InChIInChI=1S/C26H23F3N6O5S/c27-26(28,29)15-31-25(37)33-10-8-16(13-33)35-22-19-9-11-34(41(38,39)18-4-2-1-3-5-18)23(19)30-12-20(22)32-24(35)21-7-6-17(14-36)40-21/h1-7,9,11-12,16,36H,8,10,13-15H2,(H,31,37)/t16-/m1/s1
InChIKeyVBOJRSPRSOOSSR-MRXNPFEDSA-N
MW588.57 g/mol
LogP3.89
Rot. Bonds6

About (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 163210545) has the molecular formula C26H23F3N6O5S and a molecular weight of 588.57 g/mol. Its IUPAC name is (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID163210545
Molecular FormulaC26H23F3N6O5S
Molecular Weight588.57 g/mol
Exact Mass588.14
IUPAC Name(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC[C@@H](n2c(-c3ccc(CO)o3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
InChIInChI=1S/C26H23F3N6O5S/c27-26(28,29)15-31-25(37)33-10-8-16(13-33)35-22-19-9-11-34(41(38,39)18-4-2-1-3-5-18)23(19)30-12-20(22)32-24(35)21-7-6-17(14-36)40-21/h1-7,9,11-12,16,36H,8,10,13-15H2,(H,31,37)/t16-/m1/s1
InChIKeyVBOJRSPRSOOSSR-MRXNPFEDSA-N
XLogP3.89
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 163210545) is (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is O=C(NCC(F)(F)F)N1CC[C@@H](n2c(-c3ccc(CO)o3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1.
What is the InChIKey of (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is VBOJRSPRSOOSSR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23F3N6O5S/c27-26(28,29)15-31-25(37)33-10-8-16(13-33)35-22-19-9-11-34(41(38,39)18-4-2-1-3-5-18)23(19)30-12-20(22)32-24(35)21-7-6-17(14-36)40-21/h1-7,9,11-12,16,36H,8,10,13-15H2,(H,31,37)/t16-/m1/s1.
What are the key properties of (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 588.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 163210545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).