2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

C19H17F6N5O4S — CID 52945665

IUPAC2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@@H]3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C19H17F6N5O4S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)35(33,34)30-8-11-6-29(7-12(11)9-30)17-26-4-10(5-27-17)16(31)28-32/h1-5,11-12,32H,6-9H2,(H,28,31)/t11-,12+
InChIKeyPGBUAHSKIIRDRA-TXEJJXNPSA-N
MW525.43 g/mol
LogP2.39
Rot. Bonds4

About 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 52945665) has the molecular formula C19H17F6N5O4S and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID52945665
Molecular FormulaC19H17F6N5O4S
Molecular Weight525.43 g/mol
Exact Mass525.09
IUPAC Name2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@@H]3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C19H17F6N5O4S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)35(33,34)30-8-11-6-29(7-12(11)9-30)17-26-4-10(5-27-17)16(31)28-32/h1-5,11-12,32H,6-9H2,(H,28,31)/t11-,12+
InChIKeyPGBUAHSKIIRDRA-TXEJJXNPSA-N
XLogP2.39
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 52945665) is 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2C[C@@H]3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3C2)nc1.
What is the InChIKey of 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is PGBUAHSKIIRDRA-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H17F6N5O4S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)35(33,34)30-8-11-6-29(7-12(11)9-30)17-26-4-10(5-27-17)16(31)28-32/h1-5,11-12,32H,6-9H2,(H,28,31)/t11-,12+.
What are the key properties of 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 525.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 52945665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).