(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

C20H23BrF3N5O — CID 44815410

IUPAC(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Br)cnc3N)n2)CCN1
InChIInChI=1S/C20H23BrF3N5O/c1-11(2)7-13-10-29(6-5-26-13)16-4-3-15(20(22,23)24)17(28-16)18(30)14-8-12(21)9-27-19(14)25/h3-4,8-9,11,13,26H,5-7,10H2,1-2H3,(H2,25,27)/t13-/m0/s1
InChIKeyDXTVNZJVQABGJS-ZDUSSCGKSA-N
MW486.34 g/mol
LogP3.90
Rot. Bonds5

About (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44815410) has the molecular formula C20H23BrF3N5O and a molecular weight of 486.34 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44815410
Molecular FormulaC20H23BrF3N5O
Molecular Weight486.34 g/mol
Exact Mass485.10
IUPAC Name(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Br)cnc3N)n2)CCN1
InChIInChI=1S/C20H23BrF3N5O/c1-11(2)7-13-10-29(6-5-26-13)16-4-3-15(20(22,23)24)17(28-16)18(30)14-8-12(21)9-27-19(14)25/h3-4,8-9,11,13,26H,5-7,10H2,1-2H3,(H2,25,27)/t13-/m0/s1
InChIKeyDXTVNZJVQABGJS-ZDUSSCGKSA-N
XLogP3.90
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44815410) is (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Br)cnc3N)n2)CCN1.
What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is DXTVNZJVQABGJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23BrF3N5O/c1-11(2)7-13-10-29(6-5-26-13)16-4-3-15(20(22,23)24)17(28-16)18(30)14-8-12(21)9-27-19(14)25/h3-4,8-9,11,13,26H,5-7,10H2,1-2H3,(H2,25,27)/t13-/m0/s1.
What are the key properties of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 486.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).