[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid

C29H31FN6O4 — CID 67959715

IUPAC[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)O)CC4)n2)nn3C2CCCCO2)c1F
InChIInChI=1S/C29H31FN6O4/c1-39-24-6-4-5-20(27(24)30)18-8-9-23-21(15-18)28(34-36(23)26-7-2-3-14-40-26)22-16-31-17-25(33-22)35-12-10-19(11-13-35)32-29(37)38/h4-6,8-9,15-17,19,26,32H,2-3,7,10-14H2,1H3,(H,37,38)
InChIKeyXZHHOBKNYXKVKL-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.24
Rot. Bonds6

About [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid

[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 67959715) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID67959715
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)O)CC4)n2)nn3C2CCCCO2)c1F
InChIInChI=1S/C29H31FN6O4/c1-39-24-6-4-5-20(27(24)30)18-8-9-23-21(15-18)28(34-36(23)26-7-2-3-14-40-26)22-16-31-17-25(33-22)35-12-10-19(11-13-35)32-29(37)38/h4-6,8-9,15-17,19,26,32H,2-3,7,10-14H2,1H3,(H,37,38)
InChIKeyXZHHOBKNYXKVKL-UHFFFAOYSA-N
XLogP5.24
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid (CID 67959715) is [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid is COc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)O)CC4)n2)nn3C2CCCCO2)c1F.
What is the InChIKey of [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is XZHHOBKNYXKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-39-24-6-4-5-20(27(24)30)18-8-9-23-21(15-18)28(34-36(23)26-7-2-3-14-40-26)22-16-31-17-25(33-22)35-12-10-19(11-13-35)32-29(37)38/h4-6,8-9,15-17,19,26,32H,2-3,7,10-14H2,1H3,(H,37,38).
What are the key properties of [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid?
[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 546.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67959715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).