1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea

C22H22F3N7O2 — CID 86296632

IUPAC1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C22H22F3N7O2/c1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H2,26,27,34)/t13-,14+
InChIKeyAOFKXYKATQNPOA-OKILXGFUSA-N
MW473.46 g/mol
LogP2.71
Rot. Bonds3

About 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea

1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (PubChem CID 86296632) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
PubChem CID86296632
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C22H22F3N7O2/c1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H2,26,27,34)/t13-,14+
InChIKeyAOFKXYKATQNPOA-OKILXGFUSA-N
XLogP2.71
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The IUPAC name of 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (CID 86296632) is 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The canonical SMILES for 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is CNC(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.
What is the InChIKey of 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The InChIKey is AOFKXYKATQNPOA-OKILXGFUSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H2,26,27,34)/t13-,14+.
What are the key properties of 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea has a molecular weight of 473.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is sourced from PubChem (CID 86296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).