(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

C20H24F3N5O — CID 44816959

IUPAC(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCCC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCCN1
InChIInChI=1S/C20H24F3N5O/c1-2-5-13-12-28(11-4-10-25-13)16-8-7-15(20(21,22)23)17(27-16)18(29)14-6-3-9-26-19(14)24/h3,6-9,13,25H,2,4-5,10-12H2,1H3,(H2,24,26)
InChIKeyIRKJWFVRXCNKRL-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.28
Rot. Bonds5

About (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44816959) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44816959
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCCC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCCN1
InChIInChI=1S/C20H24F3N5O/c1-2-5-13-12-28(11-4-10-25-13)16-8-7-15(20(21,22)23)17(27-16)18(29)14-6-3-9-26-19(14)24/h3,6-9,13,25H,2,4-5,10-12H2,1H3,(H2,24,26)
InChIKeyIRKJWFVRXCNKRL-UHFFFAOYSA-N
XLogP3.28
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.28
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-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44816959) is (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is CCCC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCCN1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is IRKJWFVRXCNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-2-5-13-12-28(11-4-10-25-13)16-8-7-15(20(21,22)23)17(27-16)18(29)14-6-3-9-26-19(14)24/h3,6-9,13,25H,2,4-5,10-12H2,1H3,(H2,24,26).
What are the key properties of (2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 407.44 g/mol, XLogP of 3.28, 5 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-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44816959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).