[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride

C16H17Cl3F3N5O — CID 120658487

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cnn(-c2ncccc2Cl)c1C(F)(F)F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H15ClF3N5O.2ClH/c17-12-2-1-3-22-14(12)25-13(16(18,19)20)11(6-23-25)15(26)24-7-9-4-21-5-10(9)8-24;;/h1-3,6,9-10,21H,4-5,7-8H2;2*1H/t9-,10+;;
InChIKeyOEOYFOJGQRQVKW-BUQWBUBUSA-N
MW458.70 g/mol
LogP3.07
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride (PubChem CID 120658487) has the molecular formula C16H17Cl3F3N5O and a molecular weight of 458.70 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
PubChem CID120658487
Molecular FormulaC16H17Cl3F3N5O
Molecular Weight458.70 g/mol
Exact Mass457.05
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cnn(-c2ncccc2Cl)c1C(F)(F)F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H15ClF3N5O.2ClH/c17-12-2-1-3-22-14(12)25-13(16(18,19)20)11(6-23-25)15(26)24-7-9-4-21-5-10(9)8-24;;/h1-3,6,9-10,21H,4-5,7-8H2;2*1H/t9-,10+;;
InChIKeyOEOYFOJGQRQVKW-BUQWBUBUSA-N
XLogP3.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612806
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119511571
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 120655698
1-(3-chloro-2-pyridinyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119501500
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119641206
N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119406316
1-(3-chloro-2-pyridinyl)-N-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167873315
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
CID 120655431
N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 120505787
N-[2-(aminomethyl)cyclopentyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119602270

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride (CID 120658487) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cnn(-c2ncccc2Cl)c1C(F)(F)F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride?
The InChIKey is OEOYFOJGQRQVKW-BUQWBUBUSA-N. The full InChI is InChI=1S/C16H15ClF3N5O.2ClH/c17-12-2-1-3-22-14(12)25-13(16(18,19)20)11(6-23-25)15(26)24-7-9-4-21-5-10(9)8-24;;/h1-3,6,9-10,21H,4-5,7-8H2;2*1H/t9-,10+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride has a molecular weight of 458.70 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120658487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).