3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane

C28H37FN6O2 — CID 176978522

IUPAC3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane
SMILESCC.CC(C)COc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCCCC3)n2)c1
InChIInChI=1S/C26H31FN6O2.C2H6/c1-17(2)16-35-18-7-8-20(27)19(13-18)21-15-30-25(28)24(31-21)26(34)32-22-14-29-10-9-23(22)33-11-5-3-4-6-12-33;1-2/h7-10,13-15,17H,3-6,11-12,16H2,1-2H3,(H2,28,30)(H,32,34);1-2H3
InChIKeyXUEIVZANVQVHFU-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.95
Rot. Bonds7

About 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane

3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane (PubChem CID 176978522) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane.

Molecular Properties

Compound Name3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane
PubChem CID176978522
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane
SMILESCC.CC(C)COc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCCCC3)n2)c1
InChIInChI=1S/C26H31FN6O2.C2H6/c1-17(2)16-35-18-7-8-20(27)19(13-18)21-15-30-25(28)24(31-21)26(34)32-22-14-29-10-9-23(22)33-11-5-3-4-6-12-33;1-2/h7-10,13-15,17H,3-6,11-12,16H2,1-2H3,(H2,28,30)(H,32,34);1-2H3
InChIKeyXUEIVZANVQVHFU-UHFFFAOYSA-N
XLogP5.95
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane?
The IUPAC name of 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane (CID 176978522) is 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane.
What is the SMILES notation for 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane?
The canonical SMILES for 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane is CC.CC(C)COc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCCCC3)n2)c1.
What is the InChIKey of 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane?
The InChIKey is XUEIVZANVQVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2.C2H6/c1-17(2)16-35-18-7-8-20(27)19(13-18)21-15-30-25(28)24(31-21)26(34)32-22-14-29-10-9-23(22)33-11-5-3-4-6-12-33;1-2/h7-10,13-15,17H,3-6,11-12,16H2,1-2H3,(H2,28,30)(H,32,34);1-2H3.
What are the key properties of 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane?
3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane has a molecular weight of 508.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(azepan-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(2-methylpropoxy)phenyl]pyrazine-2-carboxamide;ethane is sourced from PubChem (CID 176978522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).