(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

C22H20F3N5O — CID 44814539

IUPAC(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncccc1C(=O)c1nc(N2CCN[C@H](c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-8-9-18(29-19(16)20(31)15-7-4-10-28-21(15)26)30-12-11-27-17(13-30)14-5-2-1-3-6-14/h1-10,17,27H,11-13H2,(H2,26,28)/t17-/m0/s1
InChIKeyPACOKJXPVPLGNB-KRWDZBQOSA-N
MW427.43 g/mol
LogP3.46
Rot. Bonds4

About (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44814539) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44814539
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncccc1C(=O)c1nc(N2CCN[C@H](c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-8-9-18(29-19(16)20(31)15-7-4-10-28-21(15)26)30-12-11-27-17(13-30)14-5-2-1-3-6-14/h1-10,17,27H,11-13H2,(H2,26,28)/t17-/m0/s1
InChIKeyPACOKJXPVPLGNB-KRWDZBQOSA-N
XLogP3.46
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44814539) is (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is Nc1ncccc1C(=O)c1nc(N2CCN[C@H](c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PACOKJXPVPLGNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)16-8-9-18(29-19(16)20(31)15-7-4-10-28-21(15)26)30-12-11-27-17(13-30)14-5-2-1-3-6-14/h1-10,17,27H,11-13H2,(H2,26,28)/t17-/m0/s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 427.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).