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

C23H23F3N6O2 — CID 86303670

IUPAC1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C23H23F3N6O2/c1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-15H,8-11H2,1H3,(H2,27,28,34)/t13?,14-,15+
InChIKeyKCGASEQATRXZTL-GOOCMWNKSA-N
MW472.47 g/mol
LogP3.77
Rot. Bonds3

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

1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (PubChem CID 86303670) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
PubChem CID86303670
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C23H23F3N6O2/c1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-15H,8-11H2,1H3,(H2,27,28,34)/t13?,14-,15+
InChIKeyKCGASEQATRXZTL-GOOCMWNKSA-N
XLogP3.77
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The IUPAC name of 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (CID 86303670) is 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The canonical SMILES for 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is CNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.
What is the InChIKey of 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The InChIKey is KCGASEQATRXZTL-GOOCMWNKSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-15H,8-11H2,1H3,(H2,27,28,34)/t13?,14-,15+.
What are the key properties of 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea has a molecular weight of 472.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is sourced from PubChem (CID 86303670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).