5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C23H26FN7O — CID 118294763

IUPAC5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2(F)CCN(C(C)C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H26FN7O/c1-15(2)31-8-6-23(24,7-9-31)16-4-5-18(20(10-16)32-3)19-11-21(30-29-19)28-22-14-26-17(12-25)13-27-22/h4-5,10-11,13-15H,6-9H2,1-3H3,(H2,27,28,29,30)
InChIKeyNKZPBILROHZXDU-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.16
Rot. Bonds6

About 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294763) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID118294763
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2(F)CCN(C(C)C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H26FN7O/c1-15(2)31-8-6-23(24,7-9-31)16-4-5-18(20(10-16)32-3)19-11-21(30-29-19)28-22-14-26-17(12-25)13-27-22/h4-5,10-11,13-15H,6-9H2,1-3H3,(H2,27,28,29,30)
InChIKeyNKZPBILROHZXDU-UHFFFAOYSA-N
XLogP4.16
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294763) is 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(C2(F)CCN(C(C)C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is NKZPBILROHZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-15(2)31-8-6-23(24,7-9-31)16-4-5-18(20(10-16)32-3)19-11-21(30-29-19)28-22-14-26-17(12-25)13-27-22/h4-5,10-11,13-15H,6-9H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 435.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).