5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole

C23H21F2N5O — CID 67959616

IUPAC5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
SMILESC[C@H]1CCNC[C@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIInChI=1S/C23H21F2N5O/c1-13-7-8-26-11-20(13)31-21-12-27-10-19(28-21)23-15-9-14(5-6-18(15)29-30-23)22-16(24)3-2-4-17(22)25/h2-6,9-10,12-13,20,26H,7-8,11H2,1H3,(H,29,30)/t13-,20+/m0/s1
InChIKeyUJOZRHQTMXYQJA-RNODOKPDSA-N
MW421.45 g/mol
LogP4.34
Rot. Bonds4

About 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole

5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole (PubChem CID 67959616) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
PubChem CID67959616
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
SMILESC[C@H]1CCNC[C@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIInChI=1S/C23H21F2N5O/c1-13-7-8-26-11-20(13)31-21-12-27-10-19(28-21)23-15-9-14(5-6-18(15)29-30-23)22-16(24)3-2-4-17(22)25/h2-6,9-10,12-13,20,26H,7-8,11H2,1H3,(H,29,30)/t13-,20+/m0/s1
InChIKeyUJOZRHQTMXYQJA-RNODOKPDSA-N
XLogP4.34
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole (CID 67959616) is 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole is C[C@H]1CCNC[C@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole?
The InChIKey is UJOZRHQTMXYQJA-RNODOKPDSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-13-7-8-26-11-20(13)31-21-12-27-10-19(28-21)23-15-9-14(5-6-18(15)29-30-23)22-16(24)3-2-4-17(22)25/h2-6,9-10,12-13,20,26H,7-8,11H2,1H3,(H,29,30)/t13-,20+/m0/s1.
What are the key properties of 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole?
5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole has a molecular weight of 421.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole is sourced from PubChem (CID 67959616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).