(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C31H33F2N5O5S — CID 66780040

IUPAC(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESO=C(OCC1CC(O)C1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CC[C@@H](F)C3)nc1)C2
InChIInChI=1S/C31H33F2N5O5S/c32-23-1-3-25(4-2-23)38-28-13-22-7-10-37(44(41,42)27-5-6-29(34-16-27)36-9-8-24(33)17-36)19-31(22,14-21(28)15-35-38)30(40)43-18-20-11-26(39)12-20/h1-6,13,15-16,20,24,26,39H,7-12,14,17-19H2/t20?,24-,26?,31+/m1/s1
InChIKeySAIWYFVWQFBDAD-LUXUQYEQSA-N
MW625.70 g/mol
LogP3.29
Rot. Bonds7

About (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 66780040) has the molecular formula C31H33F2N5O5S and a molecular weight of 625.70 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Name(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
PubChem CID66780040
Molecular FormulaC31H33F2N5O5S
Molecular Weight625.70 g/mol
Exact Mass625.22
IUPAC Name(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESO=C(OCC1CC(O)C1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CC[C@@H](F)C3)nc1)C2
InChIInChI=1S/C31H33F2N5O5S/c32-23-1-3-25(4-2-23)38-28-13-22-7-10-37(44(41,42)27-5-6-29(34-16-27)36-9-8-24(33)17-36)19-31(22,14-21(28)15-35-38)30(40)43-18-20-11-26(39)12-20/h1-6,13,15-16,20,24,26,39H,7-12,14,17-19H2/t20?,24-,26?,31+/m1/s1
InChIKeySAIWYFVWQFBDAD-LUXUQYEQSA-N
XLogP3.29
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.70
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The IUPAC name of (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 66780040) is (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.
What is the SMILES notation for (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The canonical SMILES for (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is O=C(OCC1CC(O)C1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CC[C@@H](F)C3)nc1)C2.
What is the InChIKey of (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The InChIKey is SAIWYFVWQFBDAD-LUXUQYEQSA-N. The full InChI is InChI=1S/C31H33F2N5O5S/c32-23-1-3-25(4-2-23)38-28-13-22-7-10-37(44(41,42)27-5-6-29(34-16-27)36-9-8-24(33)17-36)19-31(22,14-21(28)15-35-38)30(40)43-18-20-11-26(39)12-20/h1-6,13,15-16,20,24,26,39H,7-12,14,17-19H2/t20?,24-,26?,31+/m1/s1.
What are the key properties of (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
(3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 625.70 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclobutyl)methyl (4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 66780040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).