3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

C23H27FN6O3S — CID 90398278

IUPAC3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C23H27FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28)
InChIKeyCQSWNEUYWAHTTR-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.40
Rot. Bonds5

About 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 90398278) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID90398278
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C23H27FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28)
InChIKeyCQSWNEUYWAHTTR-UHFFFAOYSA-N
XLogP2.40
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide 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-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (CID 90398278) is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is CC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1.
What is the InChIKey of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is CQSWNEUYWAHTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28).
What are the key properties of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 486.57 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 90398278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).