1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid

C23H24ClF6N5O3 — CID 175834554

IUPAC1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(N3C[C@H]4CNC[C@H]4C3)cn2)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClF3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6,9,12-14,26H,1,4-5,7-8,10-11H2,(H,28,31);(H,6,7)/t13-,14+;
InChIKeyQCZIIUZTHKYUOR-KAECKJJSSA-N
MW567.92 g/mol
LogP4.36
Rot. Bonds4

About 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid

1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid (PubChem CID 175834554) has the molecular formula C23H24ClF6N5O3 and a molecular weight of 567.92 g/mol. Its IUPAC name is 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid
PubChem CID175834554
Molecular FormulaC23H24ClF6N5O3
Molecular Weight567.92 g/mol
Exact Mass567.15
IUPAC Name1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(N3C[C@H]4CNC[C@H]4C3)cn2)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClF3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6,9,12-14,26H,1,4-5,7-8,10-11H2,(H,28,31);(H,6,7)/t13-,14+;
InChIKeyQCZIIUZTHKYUOR-KAECKJJSSA-N
XLogP4.36
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.92
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 167459924
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 167459869
1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167460142
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide
CID 167459891
tert-butyl 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167460138
tert-butyl 3-[[2-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methyl]azetidine-1-carboxylate
CID 167459808
(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide
CID 86709744
2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid (CID 175834554) is 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(N3C[C@H]4CNC[C@H]4C3)cn2)CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid?
The InChIKey is QCZIIUZTHKYUOR-KAECKJJSSA-N. The full InChI is InChI=1S/C21H23ClF3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6,9,12-14,26H,1,4-5,7-8,10-11H2,(H,28,31);(H,6,7)/t13-,14+;.
What are the key properties of 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid?
1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid has a molecular weight of 567.92 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,6aS)-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175834554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).