(3R)-3-[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

C20H19F3N6O3 — CID 163210654

IUPAC(3R)-3-[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)nc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C20H19F3N6O3/c21-20(22,23)10-26-19(31)28-6-4-11(8-28)29-16-13-3-5-24-17(13)25-7-14(16)27-18(29)15-2-1-12(9-30)32-15/h1-3,5,7,11,30H,4,6,8-10H2,(H,24,25)(H,26,31)/t11-/m1/s1
InChIKeyWLMUUEHNIAWHCC-LLVKDONJSA-N
MW448.41 g/mol
LogP3.18
Rot. Bonds4

About (3R)-3-[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-[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 163210654) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is (3R)-3-[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-[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 CID163210654
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name(3R)-3-[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)nc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C20H19F3N6O3/c21-20(22,23)10-26-19(31)28-6-4-11(8-28)29-16-13-3-5-24-17(13)25-7-14(16)27-18(29)15-2-1-12(9-30)32-15/h1-3,5,7,11,30H,4,6,8-10H2,(H,24,25)(H,26,31)/t11-/m1/s1
InChIKeyWLMUUEHNIAWHCC-LLVKDONJSA-N
XLogP3.18
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[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-[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-[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 163210654) is (3R)-3-[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-[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-[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)nc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of (3R)-3-[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 WLMUUEHNIAWHCC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c21-20(22,23)10-26-19(31)28-6-4-11(8-28)29-16-13-3-5-24-17(13)25-7-14(16)27-18(29)15-2-1-12(9-30)32-15/h1-3,5,7,11,30H,4,6,8-10H2,(H,24,25)(H,26,31)/t11-/m1/s1.
What are the key properties of (3R)-3-[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-[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 448.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[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 163210654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).