3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol

C22H21FN6O — CID 130246968

IUPAC3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cncc(-c2ccc3cnn(-c4cccc(CF)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H21FN6O/c23-9-16-2-1-3-21(27-16)29-20-8-13(4-5-14(20)10-26-29)18-11-25-12-19(28-18)22(24)15-6-17(30)7-15/h1-5,8,10-12,15,17,22,30H,6-7,9,24H2/t15?,17?,22-/m0/s1
InChIKeyNOFKQKQPAIOEOH-DDRXVLGJSA-N
MW404.45 g/mol
LogP3.12
Rot. Bonds5

About 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol

3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol (PubChem CID 130246968) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
PubChem CID130246968
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cncc(-c2ccc3cnn(-c4cccc(CF)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H21FN6O/c23-9-16-2-1-3-21(27-16)29-20-8-13(4-5-14(20)10-26-29)18-11-25-12-19(28-18)22(24)15-6-17(30)7-15/h1-5,8,10-12,15,17,22,30H,6-7,9,24H2/t15?,17?,22-/m0/s1
InChIKeyNOFKQKQPAIOEOH-DDRXVLGJSA-N
XLogP3.12
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol (CID 130246968) is 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol is N[C@H](c1cncc(-c2ccc3cnn(-c4cccc(CF)n4)c3c2)n1)C1CC(O)C1.
What is the InChIKey of 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The InChIKey is NOFKQKQPAIOEOH-DDRXVLGJSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-9-16-2-1-3-21(27-16)29-20-8-13(4-5-14(20)10-26-29)18-11-25-12-19(28-18)22(24)15-6-17(30)7-15/h1-5,8,10-12,15,17,22,30H,6-7,9,24H2/t15?,17?,22-/m0/s1.
What are the key properties of 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol has a molecular weight of 404.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 130246968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).