(3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol

C27H30FN5O3S — CID 70645441

About (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol

(3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 70645441) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol
• PubChem CID: 70645441
• Molecular Formula: C27H30FN5O3S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.21
• IUPAC Name: (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol
• SMILES: CC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CC[C@H](O)C3)c1)C2
• InChI: InChI=1S/C27H30FN5O3S/c1-2-27-13-19-14-30-33(22-5-3-21(28)4-6-22)26(19)11-20(27)7-10-32(18-27)37(35,36)25-12-23(15-29-16-25)31-9-8-24(34)17-31/h3-6,11-12,14-16,24,34H,2,7-10,13,17-18H2,1H3/t24-,27+/m0/s1
• InChIKey: RSXRBMNJZPMBGM-RPLLCQBOSA-N
• XLogP: 3.41
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol?

The IUPAC name of (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol (CID 70645441) is (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol is CC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CC[C@H](O)C3)c1)C2.

What is the InChIKey of (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol?

The InChIKey is RSXRBMNJZPMBGM-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-2-27-13-19-14-30-33(22-5-3-21(28)4-6-22)26(19)11-20(27)7-10-32(18-27)37(35,36)25-12-23(15-29-16-25)31-9-8-24(34)17-31/h3-6,11-12,14-16,24,34H,2,7-10,13,17-18H2,1H3/t24-,27+/m0/s1.

What are the key properties of (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol?

(3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 523.63 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 70645441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).