[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C29H25F4N7O2S — CID 167224454

IUPAC[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILES[H]N=S(=O)(c1cnn2c1CCC2)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C29H25F4N7O2S/c30-21-3-5-22(6-4-21)40-25-13-19-8-11-38(43(34,42)26-16-36-39-10-1-2-24(26)39)17-28(19,14-18(25)15-37-40)27(41)23-12-20(7-9-35-23)29(31,32)33/h3-7,9,12-13,15-16,34H,1-2,8,10-11,14,17H2/t28-,43?/m0/s1
InChIKeyPODSPFCXTBYEOQ-QYFRPGJJSA-N
MW611.63 g/mol
LogP5.10
Rot. Bonds5

About [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 167224454) has the molecular formula C29H25F4N7O2S and a molecular weight of 611.63 g/mol. Its IUPAC name is [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID167224454
Molecular FormulaC29H25F4N7O2S
Molecular Weight611.63 g/mol
Exact Mass611.17
IUPAC Name[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILES[H]N=S(=O)(c1cnn2c1CCC2)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C29H25F4N7O2S/c30-21-3-5-22(6-4-21)40-25-13-19-8-11-38(43(34,42)26-16-36-39-10-1-2-24(26)39)17-28(19,14-18(25)15-37-40)27(41)23-12-20(7-9-35-23)29(31,32)33/h3-7,9,12-13,15-16,34H,1-2,8,10-11,14,17H2/t28-,43?/m0/s1
InChIKeyPODSPFCXTBYEOQ-QYFRPGJJSA-N
XLogP5.10
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 167224454) is [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is [H]N=S(=O)(c1cnn2c1CCC2)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PODSPFCXTBYEOQ-QYFRPGJJSA-N. The full InChI is InChI=1S/C29H25F4N7O2S/c30-21-3-5-22(6-4-21)40-25-13-19-8-11-38(43(34,42)26-16-36-39-10-1-2-24(26)39)17-28(19,14-18(25)15-37-40)27(41)23-12-20(7-9-35-23)29(31,32)33/h3-7,9,12-13,15-16,34H,1-2,8,10-11,14,17H2/t28-,43?/m0/s1.
What are the key properties of [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 611.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonimidoyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 167224454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).