N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

C22H27F3N8O6 — CID 130343657

IUPACN-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILES[H]/N=C1\N(OC2CCC(=O)N2C)CC2N=C(N)NC23N1CC(NC(=O)c1cc(OC)cc(C(F)(F)F)c1)C3(O)O
InChIInChI=1S/C22H27F3N8O6/c1-31-15(34)3-4-16(31)39-33-9-13-20(30-18(26)29-13)21(36,37)14(8-32(20)19(33)27)28-17(35)10-5-11(22(23,24)25)7-12(6-10)38-2/h5-7,13-14,16,27,36-37H,3-4,8-9H2,1-2H3,(H,28,35)(H3,26,29,30)/b27-19-
InChIKeySQQXTQMWSAYOQR-DIBXZPPDSA-N
MW556.50 g/mol
LogP-1.45
Rot. Bonds5

About N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 130343657) has the molecular formula C22H27F3N8O6 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID130343657
Molecular FormulaC22H27F3N8O6
Molecular Weight556.50 g/mol
Exact Mass556.20
IUPAC NameN-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILES[H]/N=C1\N(OC2CCC(=O)N2C)CC2N=C(N)NC23N1CC(NC(=O)c1cc(OC)cc(C(F)(F)F)c1)C3(O)O
InChIInChI=1S/C22H27F3N8O6/c1-31-15(34)3-4-16(31)39-33-9-13-20(30-18(26)29-13)21(36,37)14(8-32(20)19(33)27)28-17(35)10-5-11(22(23,24)25)7-12(6-10)38-2/h5-7,13-14,16,27,36-37H,3-4,8-9H2,1-2H3,(H,28,35)(H3,26,29,30)/b27-19-
InChIKeySQQXTQMWSAYOQR-DIBXZPPDSA-N
XLogP-1.45
TPSA189.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 130343657) is N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is [H]/N=C1\N(OC2CCC(=O)N2C)CC2N=C(N)NC23N1CC(NC(=O)c1cc(OC)cc(C(F)(F)F)c1)C3(O)O.
What is the InChIKey of N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is SQQXTQMWSAYOQR-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H27F3N8O6/c1-31-15(34)3-4-16(31)39-33-9-13-20(30-18(26)29-13)21(36,37)14(8-32(20)19(33)27)28-17(35)10-5-11(22(23,24)25)7-12(6-10)38-2/h5-7,13-14,16,27,36-37H,3-4,8-9H2,1-2H3,(H,28,35)(H3,26,29,30)/b27-19-.
What are the key properties of N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 556.50 g/mol, XLogP of -1.45, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-10,10-dihydroxy-6-imino-5-(1-methyl-5-oxopyrrolidin-2-yl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130343657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).