1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C21H23ClF3N5O — CID 167459949

About 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 167459949) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
• PubChem CID: 167459949
• Molecular Formula: C21H23ClF3N5O
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(N3C[C@H]4CNC[C@H]4C3)cn2)CCC1
• InChI: InChI=1S/C21H23ClF3N5O/c22-17-6-15(21(23,24)25)2-3-18(17)28-19(31)20(4-1-5-20)30-12-16(9-27-30)29-10-13-7-26-8-14(13)11-29/h2-3,6,9,12-14,26H,1,4-5,7-8,10-11H2,(H,28,31)/t13-,14+
• InChIKey: DBWDYPCXFXKGTO-OKILXGFUSA-N
• XLogP: 3.73
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 167459949) is 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(N3C[C@H]4CNC[C@H]4C3)cn2)CCC1.

What is the InChIKey of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The InChIKey is DBWDYPCXFXKGTO-OKILXGFUSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c22-17-6-15(21(23,24)25)2-3-18(17)28-19(31)20(4-1-5-20)30-12-16(9-27-30)29-10-13-7-26-8-14(13)11-29/h2-3,6,9,12-14,26H,1,4-5,7-8,10-11H2,(H,28,31)/t13-,14+.

What are the key properties of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167459949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).