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

C22H19F3N6O — CID 130247332

IUPAC3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-8-12(4-5-13(18)9-28-31)16-10-27-11-17(29-16)21(26)14-6-15(32)7-14/h1-5,8-11,14-15,21,32H,6-7,26H2/t14?,15?,21-/m0/s1
InChIKeyKBIWFSFAVRTNQJ-XFMWISLNSA-N
MW440.43 g/mol
LogP3.67
Rot. Bonds4

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

3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol (PubChem CID 130247332) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
PubChem CID130247332
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-8-12(4-5-13(18)9-28-31)16-10-27-11-17(29-16)21(26)14-6-15(32)7-14/h1-5,8-11,14-15,21,32H,6-7,26H2/t14?,15?,21-/m0/s1
InChIKeyKBIWFSFAVRTNQJ-XFMWISLNSA-N
XLogP3.67
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.67
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-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol (CID 130247332) is 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol is N[C@H](c1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1)C1CC(O)C1.
What is the InChIKey of 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
The InChIKey is KBIWFSFAVRTNQJ-XFMWISLNSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-8-12(4-5-13(18)9-28-31)16-10-27-11-17(29-16)21(26)14-6-15(32)7-14/h1-5,8-11,14-15,21,32H,6-7,26H2/t14?,15?,21-/m0/s1.
What are the key properties of 3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol?
3-[(S)-amino-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol has a molecular weight of 440.43 g/mol, XLogP of 3.67, 4 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-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 130247332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).