1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H29F2N5O3S — CID 66780225

About 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 66780225) has the molecular formula C27H29F2N5O3S and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 66780225
• Molecular Formula: C27H29F2N5O3S
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.20
• IUPAC Name: 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: COCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CC[C@H](F)C3)c1)C2
• InChI: InChI=1S/C27H29F2N5O3S/c1-37-18-27-12-19-13-31-34(23-4-2-21(28)3-5-23)26(19)10-20(27)6-9-33(17-27)38(35,36)25-11-24(14-30-15-25)32-8-7-22(29)16-32/h2-5,10-11,13-15,22H,6-9,12,16-18H2,1H3/t22-,27?/m0/s1
• InChIKey: MXUHQEFCLDAGBG-YMQLSTQVSA-N
• XLogP: 3.62
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 66780225) is 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CC[C@H](F)C3)c1)C2.

What is the InChIKey of 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is MXUHQEFCLDAGBG-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H29F2N5O3S/c1-37-18-27-12-19-13-31-34(23-4-2-21(28)3-5-23)26(19)10-20(27)6-9-33(17-27)38(35,36)25-11-24(14-30-15-25)32-8-7-22(29)16-32/h2-5,10-11,13-15,22H,6-9,12,16-18H2,1H3/t22-,27?/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 541.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 66780225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).